[4-[[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-8,8-dimethyl-3-nitro-5,7-dihydro-1,6-naphthyridine-5-carbonyl]amino]phenyl]carbamic acid

C28H24ClN9O6 — CID 90417542

About [4-[[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-8,8-dimethyl-3-nitro-5,7-dihydro-1,6-naphthyridine-5-carbonyl]amino]phenyl]carbamic acid

[4-[[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-8,8-dimethyl-3-nitro-5,7-dihydro-1,6-naphthyridine-5-carbonyl]amino]phenyl]carbamic acid (PubChem CID 90417542) has the molecular formula C28H24ClN9O6 and a molecular weight of 618.01 g/mol. Its IUPAC name is [4-[[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-8,8-dimethyl-3-nitro-5,7-dihydro-1,6-naphthyridine-5-carbonyl]amino]phenyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-8,8-dimethyl-3-nitro-5,7-dihydro-1,6-naphthyridine-5-carbonyl]amino]phenyl]carbamic acid
• PubChem CID: 90417542
• Molecular Formula: C28H24ClN9O6
• Molecular Weight: 618.01 g/mol
• Exact Mass: 617.15
• IUPAC Name: [4-[[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-8,8-dimethyl-3-nitro-5,7-dihydro-1,6-naphthyridine-5-carbonyl]amino]phenyl]carbamic acid
• SMILES: CC1(C)CN(C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)C(C(=O)Nc2ccc(NC(=O)O)cc2)c2cc([N+](=O)[O-])cnc21
• InChI: InChI=1S/C28H24ClN9O6/c1-28(2)14-36(23(39)10-3-16-11-17(29)4-9-22(16)37-15-31-34-35-37)24(21-12-20(38(43)44)13-30-25(21)28)26(40)32-18-5-7-19(8-6-18)33-27(41)42/h3-13,15,24,33H,14H2,1-2H3,(H,32,40)(H,41,42)/b10-3+
• InChIKey: ZSDJPUAWQCKKGR-XCVCLJGOSA-N
• XLogP: 4.22
• TPSA: 198.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.01
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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]-8,8-dimethyl-3-nitro-5,7-dihydro-1,6-naphthyridine-5-carbonyl]amino]phenyl]carbamic acid?

The IUPAC name of [4-[[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-8,8-dimethyl-3-nitro-5,7-dihydro-1,6-naphthyridine-5-carbonyl]amino]phenyl]carbamic acid (CID 90417542) is [4-[[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-8,8-dimethyl-3-nitro-5,7-dihydro-1,6-naphthyridine-5-carbonyl]amino]phenyl]carbamic acid.

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

The canonical SMILES for [4-[[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-8,8-dimethyl-3-nitro-5,7-dihydro-1,6-naphthyridine-5-carbonyl]amino]phenyl]carbamic acid is CC1(C)CN(C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)C(C(=O)Nc2ccc(NC(=O)O)cc2)c2cc([N+](=O)[O-])cnc21.

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

The InChIKey is ZSDJPUAWQCKKGR-XCVCLJGOSA-N. The full InChI is InChI=1S/C28H24ClN9O6/c1-28(2)14-36(23(39)10-3-16-11-17(29)4-9-22(16)37-15-31-34-35-37)24(21-12-20(38(43)44)13-30-25(21)28)26(40)32-18-5-7-19(8-6-18)33-27(41)42/h3-13,15,24,33H,14H2,1-2H3,(H,32,40)(H,41,42)/b10-3+.

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

[4-[[6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-8,8-dimethyl-3-nitro-5,7-dihydro-1,6-naphthyridine-5-carbonyl]amino]phenyl]carbamic acid has a molecular weight of 618.01 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 10 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]-8,8-dimethyl-3-nitro-5,7-dihydro-1,6-naphthyridine-5-carbonyl]amino]phenyl]carbamic acid is sourced from PubChem (CID 90417542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).