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

C28H23ClN8O6 — CID 71549127

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

4-[[2-[(E)-3-[5-chloro-2-(pentazol-1-yl)phenyl]prop-2-enoyl]-5-(methoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 71549127) has the molecular formula C28H23ClN8O6 and a molecular weight of 603.00 g/mol. Its IUPAC name is 4-[[2-[(E)-3-[5-chloro-2-(pentazol-1-yl)phenyl]prop-2-enoyl]-5-(methoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(E)-3-[5-chloro-2-(pentazol-1-yl)phenyl]prop-2-enoyl]-5-(methoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• PubChem CID: 71549127
• Molecular Formula: C28H23ClN8O6
• Molecular Weight: 603.00 g/mol
• Exact Mass: 602.14
• IUPAC Name: 4-[[2-[(E)-3-[5-chloro-2-(pentazol-1-yl)phenyl]prop-2-enoyl]-5-(methoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• SMILES: COC(=O)Nc1cccc2c1CCN(C(=O)/C=C/c1cc(Cl)ccc1-n1nnnn1)C2C(=O)Nc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C28H23ClN8O6/c1-43-28(42)31-22-4-2-3-21-20(22)13-14-36(25(21)26(39)30-19-9-5-16(6-10-19)27(40)41)24(38)12-7-17-15-18(29)8-11-23(17)37-34-32-33-35-37/h2-12,15,25H,13-14H2,1H3,(H,30,39)(H,31,42)(H,40,41)/b12-7+
• InChIKey: XYPYTAFGSZLJSE-KPKJPENVSA-N
• XLogP: 3.37
• TPSA: 181.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.00
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[(E)-3-[5-chloro-2-(pentazol-1-yl)phenyl]prop-2-enoyl]-5-(methoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 71549127) is 4-[[2-[(E)-3-[5-chloro-2-(pentazol-1-yl)phenyl]prop-2-enoyl]-5-(methoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

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

The canonical SMILES for 4-[[2-[(E)-3-[5-chloro-2-(pentazol-1-yl)phenyl]prop-2-enoyl]-5-(methoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is COC(=O)Nc1cccc2c1CCN(C(=O)/C=C/c1cc(Cl)ccc1-n1nnnn1)C2C(=O)Nc1ccc(C(=O)O)cc1.

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

The InChIKey is XYPYTAFGSZLJSE-KPKJPENVSA-N. The full InChI is InChI=1S/C28H23ClN8O6/c1-43-28(42)31-22-4-2-3-21-20(22)13-14-36(25(21)26(39)30-19-9-5-16(6-10-19)27(40)41)24(38)12-7-17-15-18(29)8-11-23(17)37-34-32-33-35-37/h2-12,15,25H,13-14H2,1H3,(H,30,39)(H,31,42)(H,40,41)/b12-7+.

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

4-[[2-[(E)-3-[5-chloro-2-(pentazol-1-yl)phenyl]prop-2-enoyl]-5-(methoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 603.00 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(E)-3-[5-chloro-2-(pentazol-1-yl)phenyl]prop-2-enoyl]-5-(methoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 71549127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).