(E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-amino-8,8-dimethyl-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-bromo-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-chloro-8,8-dimethyl-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(2-oxopropyl)-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]benzoic acid

C146H123BrCl7N31O17 — CID 159374754

IUPAC(E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-amino-8,8-dimethyl-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-bromo-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-chloro-8,8-dimethyl-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(2-oxopropyl)-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]benzoic acid
SMILESCC(=O)Cc1cnc2c(c1)C(C(=O)Cc1ccc(C(=O)O)cc1)N(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)CC2.CC(=O)c1ccc(CC(=O)C2c3cc(Br)cnc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)C2c3cc(Cl)cnc3C(C)(C)CN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)C2c3cc(N)cnc3C(C)(C)CN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)C2c3ccc(Cl)nc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
InChIInChI=1S/C30H26Cl2N6O3.C30H28ClN7O3.C30H25ClN6O5.C28H22BrClN6O3.C28H22Cl2N6O3/c2*1-18(39)20-6-4-19(5-7-20)12-26(40)28-24-14-23(32)15-33-29(24)30(2,3)16-37(28)27(41)11-8-21-13-22(31)9-10-25(21)38-17-34-35-36-38;1-18(38)12-20-13-24-25(32-16-20)10-11-36(29(24)27(39)14-19-2-4-21(5-3-19)30(41)42)28(40)9-6-22-15-23(31)7-8-26(22)37-17-33-34-35-37;1-17(37)19-4-2-18(3-5-19)12-26(38)28-23-14-21(29)15-31-24(23)10-11-35(28)27(39)9-6-20-13-22(30)7-8-25(20)36-16-32-33-34-36;1-17(37)19-4-2-18(3-5-19)14-25(38)28-22-8-10-26(30)32-23(22)12-13-35(28)27(39)11-6-20-15-21(29)7-9-24(20)36-16-31-33-34-36/h4-11,13-15,17,28H,12,16H2,1-3H3;4-11,13-15,17,28H,12,16,32H2,1-3H3;2-9,13,15-17,29H,10-12,14H2,1H3,(H,41,42);2-9,13-16,28H,10-12H2,1H3;2-11,15-16,28H,12-14H2,1H3/b2*11-8+;2*9-6+;11-6+
InChIKeyLKEBIMNBAMTJSW-VAERJROVSA-N
MW2911.86 g/mol
LogP22.07
Rot. Bonds37

About (E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-amino-8,8-dimethyl-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-bromo-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-chloro-8,8-dimethyl-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(2-oxopropyl)-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]benzoic acid

(E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-amino-8,8-dimethyl-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-bromo-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-chloro-8,8-dimethyl-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(2-oxopropyl)-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]benzoic acid (PubChem CID 159374754) has the molecular formula C146H123BrCl7N31O17 and a molecular weight of 2911.86 g/mol. Its IUPAC name is (E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-amino-8,8-dimethyl-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-bromo-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-chloro-8,8-dimethyl-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(2-oxopropyl)-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name(E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-amino-8,8-dimethyl-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-bromo-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-chloro-8,8-dimethyl-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(2-oxopropyl)-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]benzoic acid
PubChem CID159374754
Molecular FormulaC146H123BrCl7N31O17
Molecular Weight2911.86 g/mol
Exact Mass2905.67
IUPAC Name(E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-amino-8,8-dimethyl-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-bromo-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-chloro-8,8-dimethyl-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(2-oxopropyl)-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]benzoic acid
SMILESCC(=O)Cc1cnc2c(c1)C(C(=O)Cc1ccc(C(=O)O)cc1)N(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)CC2.CC(=O)c1ccc(CC(=O)C2c3cc(Br)cnc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)C2c3cc(Cl)cnc3C(C)(C)CN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)C2c3cc(N)cnc3C(C)(C)CN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)C2c3ccc(Cl)nc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
InChIInChI=1S/C30H26Cl2N6O3.C30H28ClN7O3.C30H25ClN6O5.C28H22BrClN6O3.C28H22Cl2N6O3/c2*1-18(39)20-6-4-19(5-7-20)12-26(40)28-24-14-23(32)15-33-29(24)30(2,3)16-37(28)27(41)11-8-21-13-22(31)9-10-25(21)38-17-34-35-36-38;1-18(38)12-20-13-24-25(32-16-20)10-11-36(29(24)27(39)14-19-2-4-21(5-3-19)30(41)42)28(40)9-6-22-15-23(31)7-8-26(22)37-17-33-34-35-37;1-17(37)19-4-2-18(3-5-19)12-26(38)28-23-14-21(29)15-31-24(23)10-11-35(28)27(39)9-6-20-13-22(30)7-8-25(20)36-16-32-33-34-36;1-17(37)19-4-2-18(3-5-19)14-25(38)28-22-8-10-26(30)32-23(22)12-13-35(28)27(39)11-6-20-15-21(29)7-9-24(20)36-16-31-33-34-36/h4-11,13-15,17,28H,12,16H2,1-3H3;4-11,13-15,17,28H,12,16,32H2,1-3H3;2-9,13,15-17,29H,10-12,14H2,1H3,(H,41,42);2-9,13-16,28H,10-12H2,1H3;2-11,15-16,28H,12-14H2,1H3/b2*11-8+;2*9-6+;11-6+
InChIKeyLKEBIMNBAMTJSW-VAERJROVSA-N
XLogP22.07
TPSA618.02 Ų
H-Bond Donors2
H-Bond Acceptors42
Rotatable Bonds37
Heavy Atoms202
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002911.86
LogP ≤ 522.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-amino-8,8-dimethyl-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-bromo-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-chloro-8,8-dimethyl-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(2-oxopropyl)-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-amino-8,8-dimethyl-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-bromo-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-chloro-8,8-dimethyl-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(2-oxopropyl)-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]benzoic acid?
The IUPAC name of (E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-amino-8,8-dimethyl-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-bromo-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-chloro-8,8-dimethyl-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(2-oxopropyl)-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]benzoic acid (CID 159374754) is (E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-amino-8,8-dimethyl-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-bromo-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-chloro-8,8-dimethyl-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(2-oxopropyl)-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]benzoic acid.
What is the SMILES notation for (E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-amino-8,8-dimethyl-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-bromo-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-chloro-8,8-dimethyl-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(2-oxopropyl)-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]benzoic acid?
The canonical SMILES for (E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-amino-8,8-dimethyl-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-bromo-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-chloro-8,8-dimethyl-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(2-oxopropyl)-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]benzoic acid is CC(=O)Cc1cnc2c(c1)C(C(=O)Cc1ccc(C(=O)O)cc1)N(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)CC2.CC(=O)c1ccc(CC(=O)C2c3cc(Br)cnc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)C2c3cc(Cl)cnc3C(C)(C)CN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)C2c3cc(N)cnc3C(C)(C)CN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.CC(=O)c1ccc(CC(=O)C2c3ccc(Cl)nc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.
What is the InChIKey of (E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-amino-8,8-dimethyl-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-bromo-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-chloro-8,8-dimethyl-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(2-oxopropyl)-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]benzoic acid?
The InChIKey is LKEBIMNBAMTJSW-VAERJROVSA-N. The full InChI is InChI=1S/C30H26Cl2N6O3.C30H28ClN7O3.C30H25ClN6O5.C28H22BrClN6O3.C28H22Cl2N6O3/c2*1-18(39)20-6-4-19(5-7-20)12-26(40)28-24-14-23(32)15-33-29(24)30(2,3)16-37(28)27(41)11-8-21-13-22(31)9-10-25(21)38-17-34-35-36-38;1-18(38)12-20-13-24-25(32-16-20)10-11-36(29(24)27(39)14-19-2-4-21(5-3-19)30(41)42)28(40)9-6-22-15-23(31)7-8-26(22)37-17-33-34-35-37;1-17(37)19-4-2-18(3-5-19)12-26(38)28-23-14-21(29)15-31-24(23)10-11-35(28)27(39)9-6-20-13-22(30)7-8-25(20)36-16-32-33-34-36;1-17(37)19-4-2-18(3-5-19)14-25(38)28-22-8-10-26(30)32-23(22)12-13-35(28)27(39)11-6-20-15-21(29)7-9-24(20)36-16-31-33-34-36/h4-11,13-15,17,28H,12,16H2,1-3H3;4-11,13-15,17,28H,12,16,32H2,1-3H3;2-9,13,15-17,29H,10-12,14H2,1H3,(H,41,42);2-9,13-16,28H,10-12H2,1H3;2-11,15-16,28H,12-14H2,1H3/b2*11-8+;2*9-6+;11-6+.
What are the key properties of (E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-amino-8,8-dimethyl-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-bromo-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-chloro-8,8-dimethyl-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(2-oxopropyl)-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]benzoic acid?
(E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-amino-8,8-dimethyl-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-bromo-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-chloro-8,8-dimethyl-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(2-oxopropyl)-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]benzoic acid has a molecular weight of 2911.86 g/mol, XLogP of 22.07, 37 rotatable bonds, 2 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-amino-8,8-dimethyl-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-bromo-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;(E)-1-[5-[2-(4-acetylphenyl)acetyl]-3-chloro-8,8-dimethyl-5,7-dihydro-1,6-naphthyridin-6-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one;4-[2-[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-(2-oxopropyl)-7,8-dihydro-5H-1,6-naphthyridin-5-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 159374754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).