4-[[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[cyclopropanecarbonyl(methyl)amino]-7,8-dihydro-5H-1,6-naphthyridine-5-carbonyl]amino]benzoic acid

C31H27ClN8O5 — CID 90417648

About 4-[[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[cyclopropanecarbonyl(methyl)amino]-7,8-dihydro-5H-1,6-naphthyridine-5-carbonyl]amino]benzoic acid

4-[[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[cyclopropanecarbonyl(methyl)amino]-7,8-dihydro-5H-1,6-naphthyridine-5-carbonyl]amino]benzoic acid (PubChem CID 90417648) has the molecular formula C31H27ClN8O5 and a molecular weight of 627.06 g/mol. Its IUPAC name is 4-[[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[cyclopropanecarbonyl(methyl)amino]-7,8-dihydro-5H-1,6-naphthyridine-5-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[cyclopropanecarbonyl(methyl)amino]-7,8-dihydro-5H-1,6-naphthyridine-5-carbonyl]amino]benzoic acid
• PubChem CID: 90417648
• Molecular Formula: C31H27ClN8O5
• Molecular Weight: 627.06 g/mol
• Exact Mass: 626.18
• IUPAC Name: 4-[[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[cyclopropanecarbonyl(methyl)amino]-7,8-dihydro-5H-1,6-naphthyridine-5-carbonyl]amino]benzoic acid
• SMILES: CN(C(=O)C1CC1)c1cnc2c(c1)C(C(=O)Nc1ccc(C(=O)O)cc1)N(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)CC2
• InChI: InChI=1S/C31H27ClN8O5/c1-38(30(43)18-2-3-18)23-15-24-25(33-16-23)12-13-39(28(24)29(42)35-22-8-4-19(5-9-22)31(44)45)27(41)11-6-20-14-21(32)7-10-26(20)40-17-34-36-37-40/h4-11,14-18,28H,2-3,12-13H2,1H3,(H,35,42)(H,44,45)/b11-6+
• InChIKey: WCBJEAZQIHDJEY-IZZDOVSWSA-N
• XLogP: 3.56
• TPSA: 163.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.06
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[cyclopropanecarbonyl(methyl)amino]-7,8-dihydro-5H-1,6-naphthyridine-5-carbonyl]amino]benzoic acid?

The IUPAC name of 4-[[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[cyclopropanecarbonyl(methyl)amino]-7,8-dihydro-5H-1,6-naphthyridine-5-carbonyl]amino]benzoic acid (CID 90417648) is 4-[[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[cyclopropanecarbonyl(methyl)amino]-7,8-dihydro-5H-1,6-naphthyridine-5-carbonyl]amino]benzoic acid.

What is the SMILES notation for 4-[[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[cyclopropanecarbonyl(methyl)amino]-7,8-dihydro-5H-1,6-naphthyridine-5-carbonyl]amino]benzoic acid?

The canonical SMILES for 4-[[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[cyclopropanecarbonyl(methyl)amino]-7,8-dihydro-5H-1,6-naphthyridine-5-carbonyl]amino]benzoic acid is CN(C(=O)C1CC1)c1cnc2c(c1)C(C(=O)Nc1ccc(C(=O)O)cc1)N(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)CC2.

What is the InChIKey of 4-[[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[cyclopropanecarbonyl(methyl)amino]-7,8-dihydro-5H-1,6-naphthyridine-5-carbonyl]amino]benzoic acid?

The InChIKey is WCBJEAZQIHDJEY-IZZDOVSWSA-N. The full InChI is InChI=1S/C31H27ClN8O5/c1-38(30(43)18-2-3-18)23-15-24-25(33-16-23)12-13-39(28(24)29(42)35-22-8-4-19(5-9-22)31(44)45)27(41)11-6-20-14-21(32)7-10-26(20)40-17-34-36-37-40/h4-11,14-18,28H,2-3,12-13H2,1H3,(H,35,42)(H,44,45)/b11-6+.

What are the key properties of 4-[[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[cyclopropanecarbonyl(methyl)amino]-7,8-dihydro-5H-1,6-naphthyridine-5-carbonyl]amino]benzoic acid?

4-[[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[cyclopropanecarbonyl(methyl)amino]-7,8-dihydro-5H-1,6-naphthyridine-5-carbonyl]amino]benzoic acid has a molecular weight of 627.06 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-[cyclopropanecarbonyl(methyl)amino]-7,8-dihydro-5H-1,6-naphthyridine-5-carbonyl]amino]benzoic acid is sourced from PubChem (CID 90417648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).