2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-quinolin-6-ylpropanoic acid

C31H23Cl2N3O5 — CID 162624598

IUPAC2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-quinolin-6-ylpropanoic acid
SMILESO=C(NC(Cc1ccc2ncccc2c1)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2
InChIInChI=1S/C31H23Cl2N3O5/c32-23-14-21-16-36(30(38)20-5-4-18-8-11-41-26(18)15-20)10-7-22(21)28(33)27(23)29(37)35-25(31(39)40)13-17-3-6-24-19(12-17)2-1-9-34-24/h1-6,8-9,11-12,14-15,25H,7,10,13,16H2,(H,35,37)(H,39,40)
InChIKeyNZINAUACSGEXCZ-UHFFFAOYSA-N
MW588.45 g/mol
LogP5.91
Rot. Bonds6

About 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-quinolin-6-ylpropanoic acid

2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-quinolin-6-ylpropanoic acid (PubChem CID 162624598) has the molecular formula C31H23Cl2N3O5 and a molecular weight of 588.45 g/mol. Its IUPAC name is 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-quinolin-6-ylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-quinolin-6-ylpropanoic acid
PubChem CID162624598
Molecular FormulaC31H23Cl2N3O5
Molecular Weight588.45 g/mol
Exact Mass587.10
IUPAC Name2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-quinolin-6-ylpropanoic acid
SMILESO=C(NC(Cc1ccc2ncccc2c1)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2
InChIInChI=1S/C31H23Cl2N3O5/c32-23-14-21-16-36(30(38)20-5-4-18-8-11-41-26(18)15-20)10-7-22(21)28(33)27(23)29(37)35-25(31(39)40)13-17-3-6-24-19(12-17)2-1-9-34-24/h1-6,8-9,11-12,14-15,25H,7,10,13,16H2,(H,35,37)(H,39,40)
InChIKeyNZINAUACSGEXCZ-UHFFFAOYSA-N
XLogP5.91
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.45
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-quinolin-6-ylpropanoic acid?
The IUPAC name of 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-quinolin-6-ylpropanoic acid (CID 162624598) is 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-quinolin-6-ylpropanoic acid.
What is the SMILES notation for 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-quinolin-6-ylpropanoic acid?
The canonical SMILES for 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-quinolin-6-ylpropanoic acid is O=C(NC(Cc1ccc2ncccc2c1)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2.
What is the InChIKey of 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-quinolin-6-ylpropanoic acid?
The InChIKey is NZINAUACSGEXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23Cl2N3O5/c32-23-14-21-16-36(30(38)20-5-4-18-8-11-41-26(18)15-20)10-7-22(21)28(33)27(23)29(37)35-25(31(39)40)13-17-3-6-24-19(12-17)2-1-9-34-24/h1-6,8-9,11-12,14-15,25H,7,10,13,16H2,(H,35,37)(H,39,40).
What are the key properties of 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-quinolin-6-ylpropanoic acid?
2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-quinolin-6-ylpropanoic acid has a molecular weight of 588.45 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-quinolin-6-ylpropanoic acid is sourced from PubChem (CID 162624598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).