4-[[(3S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]benzoic acid

C27H21ClN6O4 — CID 123388739

About 4-[[(3S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]benzoic acid

4-[[(3S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]benzoic acid (PubChem CID 123388739) has the molecular formula C27H21ClN6O4 and a molecular weight of 528.96 g/mol. Its IUPAC name is 4-[[(3S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(3S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]benzoic acid
• PubChem CID: 123388739
• Molecular Formula: C27H21ClN6O4
• Molecular Weight: 528.96 g/mol
• Exact Mass: 528.13
• IUPAC Name: 4-[[(3S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]benzoic acid
• SMILES: O=C(O)c1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)C=Cc2cc(Cl)ccc2-n2cnnn2)cc1
• InChI: InChI=1S/C27H21ClN6O4/c28-21-8-11-23(34-16-29-31-32-34)19(13-21)7-12-25(35)33-15-20-4-2-1-3-18(20)14-24(33)26(36)30-22-9-5-17(6-10-22)27(37)38/h1-13,16,24H,14-15H2,(H,30,36)(H,37,38)/t24-/m0/s1
• InChIKey: QALFXTKJFREAKA-DEOSSOPVSA-N
• XLogP: 3.62
• TPSA: 130.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.96
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]benzoic acid?

The IUPAC name of 4-[[(3S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]benzoic acid (CID 123388739) is 4-[[(3S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]benzoic acid.

What is the SMILES notation for 4-[[(3S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]benzoic acid?

The canonical SMILES for 4-[[(3S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)C=Cc2cc(Cl)ccc2-n2cnnn2)cc1.

What is the InChIKey of 4-[[(3S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]benzoic acid?

The InChIKey is QALFXTKJFREAKA-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H21ClN6O4/c28-21-8-11-23(34-16-29-31-32-34)19(13-21)7-12-25(35)33-15-20-4-2-1-3-18(20)14-24(33)26(36)30-22-9-5-17(6-10-22)27(37)38/h1-13,16,24H,14-15H2,(H,30,36)(H,37,38)/t24-/m0/s1.

What are the key properties of 4-[[(3S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]benzoic acid?

4-[[(3S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]benzoic acid has a molecular weight of 528.96 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 123388739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).