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

C39H36ClFN8O4 — CID 157264225

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
SMILESCC(=O)c1ccc(CC(=O)C2c3cccc(-c4ccc(C(=O)NCCN(C)C)cc4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1
InChIInChI=1S/C39H36ClFN8O4/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/h4-16,22-23,38H,17-21H2,1-3H3,(H,42,53)/b16-13+
InChIKeyWBFULEFEXUZYII-DTQAZKPQSA-N
MW735.22 g/mol
LogP4.96
Rot. Bonds12

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-[2-(dimethylamino)ethyl]benzamide (PubChem CID 157264225) has the molecular formula C39H36ClFN8O4 and a molecular weight of 735.22 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.

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
PubChem CID157264225
Molecular FormulaC39H36ClFN8O4
Molecular Weight735.22 g/mol
Exact Mass734.25
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
SMILESCC(=O)c1ccc(CC(=O)C2c3cccc(-c4ccc(C(=O)NCCN(C)C)cc4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1
InChIInChI=1S/C39H36ClFN8O4/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/h4-16,22-23,38H,17-21H2,1-3H3,(H,42,53)/b16-13+
InChIKeyWBFULEFEXUZYII-DTQAZKPQSA-N
XLogP4.96
TPSA143.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500735.22
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 with MolForge

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Related Compounds

(10S,14S)-14-[4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-propan-2-yl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one
CID 90060373
(10R,14S)-14-[4-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one
CID 90060476
US10214512, Example 79-a
CID 139268748
N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl)-5-(4-carbamoylphenyl)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-2,6-naphthyridine-1-carboxamide
CID 112500056
N-[(2S)-butan-2-yl]-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-carboxamide
CID 118796707
2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-(methylcarbamoyl)phenyl]-N-[(1-methylimidazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 118796708
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
pyridin-2-ylmethyl 4-[[(1R)-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]benzoate
CID 118796712
4-[[2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[6-(dimethylamino)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
CID 118796714
ethyl 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]benzoate
CID 89510366
N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-2-fluoropyridine-4-carboxamide
CID 59402194
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-N-[(14S)-5-fluoro-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide
CID 66744269

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?
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 (CID 157264225) 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.
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?
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 is CC(=O)c1ccc(CC(=O)C2c3cccc(-c4ccc(C(=O)NCCN(C)C)cc4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1.
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?
The InChIKey is WBFULEFEXUZYII-DTQAZKPQSA-N. The full InChI is InChI=1S/C39H36ClFN8O4/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/h4-16,22-23,38H,17-21H2,1-3H3,(H,42,53)/b16-13+.
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-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 735.22 g/mol, XLogP of 4.96, 12 rotatable bonds, 1 hydrogen bond donors, and 10 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 is sourced from PubChem (CID 157264225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).