4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-[2-(dimethylamino)ethyl]benzamide;4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-methylbenzamide;(E)-1-[(1R)-1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;6-[2-[5-(3-amino-3-oxopropyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylic acid

C139H123Cl4F4N29O16 — CID 157264221

IUPAC4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-[2-(dimethylamino)ethyl]benzamide;4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-methylbenzamide;(E)-1-[(1R)-1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;6-[2-[5-(3-amino-3-oxopropyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylic acid
SMILESCC(=O)c1ccc(CC(=O)C2c3cccc(-c4ccc(C(=O)NCCN(C)C)cc4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1.CC(=O)c1ccc(CC(=O)[C@H]2c3cccc(C4CCN(C)CC4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1.CNC(=O)c1ccc(-c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Cc2ccc(C(C)=O)cn2)cc1.NC(=O)CCc1cccc2c1CCN(C(=O)/C=C/c1c(-n3cnnn3)ccc(Cl)c1F)C2C(=O)Cc1ccc(C(=O)O)cn1
InChIInChI=1S/C39H36ClFN8O4.C36H29ClFN7O4.C34H33ClFN7O3.C30H25ClFN7O5/c1-24(50)27-11-12-28(43-22-27)21-35(51)38-31-6-4-5-29(25-7-9-26(10-8-25)39(53)42-18-20-47(2)3)30(31)17-19-48(38)36(52)16-13-32-34(49-23-44-45-46-49)15-14-33(40)37(32)41;1-21(46)24-10-11-25(40-19-24)18-32(47)35-28-5-3-4-26(22-6-8-23(9-7-22)36(49)39-2)27(28)16-17-44(35)33(48)15-12-29-31(45-20-41-42-43-45)14-13-30(37)34(29)38;1-21(44)23-6-7-24(37-19-23)18-31(45)34-27-5-3-4-25(22-12-15-41(2)16-13-22)26(27)14-17-42(34)32(46)11-8-28-30(43-20-38-39-40-43)10-9-29(35)33(28)36;31-23-8-9-24(39-16-35-36-37-39)22(28(23)32)7-11-27(42)38-13-12-20-17(5-10-26(33)41)2-1-3-21(20)29(38)25(40)14-19-6-4-18(15-34-19)30(43)44/h4-16,22-23,38H,17-21H2,1-3H3,(H,42,53);3-15,19-20,35H,16-18H2,1-2H3,(H,39,49);3-11,19-20,22,34H,12-18H2,1-2H3;1-4,6-9,11,15-16,29H,5,10,12-14H2,(H2,33,41)(H,43,44)/b16-13+;15-12+;11-8+;11-7+/t;;34-;/m..1./s1
InChIKeyAXUTWVDSUOCGLM-YXRQGRTBSA-N
MW2673.50 g/mol
LogP17.72
Rot. Bonds39

About 4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-[2-(dimethylamino)ethyl]benzamide;4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-methylbenzamide;(E)-1-[(1R)-1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;6-[2-[5-(3-amino-3-oxopropyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylic acid

4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-[2-(dimethylamino)ethyl]benzamide;4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-methylbenzamide;(E)-1-[(1R)-1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;6-[2-[5-(3-amino-3-oxopropyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylic acid (PubChem CID 157264221) has the molecular formula C139H123Cl4F4N29O16 and a molecular weight of 2673.50 g/mol. Its IUPAC name is 4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-[2-(dimethylamino)ethyl]benzamide;4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-methylbenzamide;(E)-1-[(1R)-1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;6-[2-[5-(3-amino-3-oxopropyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-[2-(dimethylamino)ethyl]benzamide;4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-methylbenzamide;(E)-1-[(1R)-1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;6-[2-[5-(3-amino-3-oxopropyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylic acid
PubChem CID157264221
Molecular FormulaC139H123Cl4F4N29O16
Molecular Weight2673.50 g/mol
Exact Mass2669.84
IUPAC Name4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-[2-(dimethylamino)ethyl]benzamide;4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-methylbenzamide;(E)-1-[(1R)-1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;6-[2-[5-(3-amino-3-oxopropyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylic acid
SMILESCC(=O)c1ccc(CC(=O)C2c3cccc(-c4ccc(C(=O)NCCN(C)C)cc4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1.CC(=O)c1ccc(CC(=O)[C@H]2c3cccc(C4CCN(C)CC4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1.CNC(=O)c1ccc(-c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Cc2ccc(C(C)=O)cn2)cc1.NC(=O)CCc1cccc2c1CCN(C(=O)/C=C/c1c(-n3cnnn3)ccc(Cl)c1F)C2C(=O)Cc1ccc(C(=O)O)cn1
InChIInChI=1S/C39H36ClFN8O4.C36H29ClFN7O4.C34H33ClFN7O3.C30H25ClFN7O5/c1-24(50)27-11-12-28(43-22-27)21-35(51)38-31-6-4-5-29(25-7-9-26(10-8-25)39(53)42-18-20-47(2)3)30(31)17-19-48(38)36(52)16-13-32-34(49-23-44-45-46-49)15-14-33(40)37(32)41;1-21(46)24-10-11-25(40-19-24)18-32(47)35-28-5-3-4-26(22-6-8-23(9-7-22)36(49)39-2)27(28)16-17-44(35)33(48)15-12-29-31(45-20-41-42-43-45)14-13-30(37)34(29)38;1-21(44)23-6-7-24(37-19-23)18-31(45)34-27-5-3-4-25(22-12-15-41(2)16-13-22)26(27)14-17-42(34)32(46)11-8-28-30(43-20-38-39-40-43)10-9-29(35)33(28)36;31-23-8-9-24(39-16-35-36-37-39)22(28(23)32)7-11-27(42)38-13-12-20-17(5-10-26(33)41)2-1-3-21(20)29(38)25(40)14-19-6-4-18(15-34-19)30(43)44/h4-16,22-23,38H,17-21H2,1-3H3,(H,42,53);3-15,19-20,35H,16-18H2,1-2H3,(H,39,49);3-11,19-20,22,34H,12-18H2,1-2H3;1-4,6-9,11,15-16,29H,5,10,12-14H2,(H2,33,41)(H,43,44)/b16-13+;15-12+;11-8+;11-7+/t;;34-;/m..1./s1
InChIKeyAXUTWVDSUOCGLM-YXRQGRTBSA-N
XLogP17.72
TPSA571.76 Ų
H-Bond Donors4
H-Bond Acceptors37
Rotatable Bonds39
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002673.50
LogP ≤ 517.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-[2-(dimethylamino)ethyl]benzamide;4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-methylbenzamide;(E)-1-[(1R)-1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;6-[2-[5-(3-amino-3-oxopropyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[6-(methylcarbamoyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
CID 118796709
6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid
CID 89510396
6-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid
CID 90410313
4-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[6-(methylcarbamoyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
CID 90410763
6-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,4-dihydroisoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid
CID 118227755
6-[[(1R)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,3-dimethyl-5-[4-(methylcarbamoyl)phenyl]-1,4-dihydroisoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid
CID 118227758
6-[[2-[3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylic acid
CID 123945811
6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylic acid
CID 152856871
methyl 6-[2-[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate
CID 153008903
methyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,3-dimethyl-1,4-dihydroisoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate
CID 158186639
6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylic acid
CID 158520690
methyl 6-[2-[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylate
CID 159411114

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-[2-(dimethylamino)ethyl]benzamide;4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-methylbenzamide;(E)-1-[(1R)-1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;6-[2-[5-(3-amino-3-oxopropyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylic acid?
The IUPAC name of 4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-[2-(dimethylamino)ethyl]benzamide;4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-methylbenzamide;(E)-1-[(1R)-1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;6-[2-[5-(3-amino-3-oxopropyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylic acid (CID 157264221) is 4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-[2-(dimethylamino)ethyl]benzamide;4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-methylbenzamide;(E)-1-[(1R)-1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;6-[2-[5-(3-amino-3-oxopropyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-[2-(dimethylamino)ethyl]benzamide;4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-methylbenzamide;(E)-1-[(1R)-1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;6-[2-[5-(3-amino-3-oxopropyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-[2-(dimethylamino)ethyl]benzamide;4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-methylbenzamide;(E)-1-[(1R)-1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;6-[2-[5-(3-amino-3-oxopropyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylic acid is CC(=O)c1ccc(CC(=O)C2c3cccc(-c4ccc(C(=O)NCCN(C)C)cc4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1.CC(=O)c1ccc(CC(=O)[C@H]2c3cccc(C4CCN(C)CC4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1.CNC(=O)c1ccc(-c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)C3C(=O)Cc2ccc(C(C)=O)cn2)cc1.NC(=O)CCc1cccc2c1CCN(C(=O)/C=C/c1c(-n3cnnn3)ccc(Cl)c1F)C2C(=O)Cc1ccc(C(=O)O)cn1.
What is the InChIKey of 4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-[2-(dimethylamino)ethyl]benzamide;4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-methylbenzamide;(E)-1-[(1R)-1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;6-[2-[5-(3-amino-3-oxopropyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylic acid?
The InChIKey is AXUTWVDSUOCGLM-YXRQGRTBSA-N. The full InChI is InChI=1S/C39H36ClFN8O4.C36H29ClFN7O4.C34H33ClFN7O3.C30H25ClFN7O5/c1-24(50)27-11-12-28(43-22-27)21-35(51)38-31-6-4-5-29(25-7-9-26(10-8-25)39(53)42-18-20-47(2)3)30(31)17-19-48(38)36(52)16-13-32-34(49-23-44-45-46-49)15-14-33(40)37(32)41;1-21(46)24-10-11-25(40-19-24)18-32(47)35-28-5-3-4-26(22-6-8-23(9-7-22)36(49)39-2)27(28)16-17-44(35)33(48)15-12-29-31(45-20-41-42-43-45)14-13-30(37)34(29)38;1-21(44)23-6-7-24(37-19-23)18-31(45)34-27-5-3-4-25(22-12-15-41(2)16-13-22)26(27)14-17-42(34)32(46)11-8-28-30(43-20-38-39-40-43)10-9-29(35)33(28)36;31-23-8-9-24(39-16-35-36-37-39)22(28(23)32)7-11-27(42)38-13-12-20-17(5-10-26(33)41)2-1-3-21(20)29(38)25(40)14-19-6-4-18(15-34-19)30(43)44/h4-16,22-23,38H,17-21H2,1-3H3,(H,42,53);3-15,19-20,35H,16-18H2,1-2H3,(H,39,49);3-11,19-20,22,34H,12-18H2,1-2H3;1-4,6-9,11,15-16,29H,5,10,12-14H2,(H2,33,41)(H,43,44)/b16-13+;15-12+;11-8+;11-7+/t;;34-;/m..1./s1.
What are the key properties of 4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-[2-(dimethylamino)ethyl]benzamide;4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-methylbenzamide;(E)-1-[(1R)-1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;6-[2-[5-(3-amino-3-oxopropyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylic acid?
4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-[2-(dimethylamino)ethyl]benzamide;4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-methylbenzamide;(E)-1-[(1R)-1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;6-[2-[5-(3-amino-3-oxopropyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylic acid has a molecular weight of 2673.50 g/mol, XLogP of 17.72, 39 rotatable bonds, 4 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-[2-(dimethylamino)ethyl]benzamide;4-[1-[2-(5-acetyl-2-pyridinyl)acetyl]-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-N-methylbenzamide;(E)-1-[(1R)-1-[2-(5-acetyl-2-pyridinyl)acetyl]-5-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-en-1-one;6-[2-[5-(3-amino-3-oxopropyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 157264221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).