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

C33H25Cl2N9O5 — CID 112500058

IUPAC4-[[3-[(4-chlorophenyl)carbamoylamino]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridine-5-carbonyl]amino]benzoic acid
SMILESO=C(Nc1ccc(Cl)cc1)Nc1cnc2c(c1)C(C(=O)Nc1ccc(C(=O)O)cc1)N(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)CC2
InChIInChI=1S/C33H25Cl2N9O5/c34-21-4-9-24(10-5-21)39-33(49)40-25-16-26-27(36-17-25)13-14-43(30(26)31(46)38-23-7-1-19(2-8-23)32(47)48)29(45)12-3-20-15-22(35)6-11-28(20)44-18-37-41-42-44/h1-12,15-18,30H,13-14H2,(H,38,46)(H,47,48)(H2,39,40,49)/b12-3+
InChIKeyGIIMCXNADXNBEK-KGVSQERTSA-N
MW698.53 g/mol
LogP5.48
Rot. Bonds8

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

4-[[3-[(4-chlorophenyl)carbamoylamino]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridine-5-carbonyl]amino]benzoic acid (PubChem CID 112500058) has the molecular formula C33H25Cl2N9O5 and a molecular weight of 698.53 g/mol. Its IUPAC name is 4-[[3-[(4-chlorophenyl)carbamoylamino]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridine-5-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-[(4-chlorophenyl)carbamoylamino]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridine-5-carbonyl]amino]benzoic acid
PubChem CID112500058
Molecular FormulaC33H25Cl2N9O5
Molecular Weight698.53 g/mol
Exact Mass697.14
IUPAC Name4-[[3-[(4-chlorophenyl)carbamoylamino]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridine-5-carbonyl]amino]benzoic acid
SMILESO=C(Nc1ccc(Cl)cc1)Nc1cnc2c(c1)C(C(=O)Nc1ccc(C(=O)O)cc1)N(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)CC2
InChIInChI=1S/C33H25Cl2N9O5/c34-21-4-9-24(10-5-21)39-33(49)40-25-16-26-27(36-17-25)13-14-43(30(26)31(46)38-23-7-1-19(2-8-23)32(47)48)29(45)12-3-20-15-22(35)6-11-28(20)44-18-37-41-42-44/h1-12,15-18,30H,13-14H2,(H,38,46)(H,47,48)(H2,39,40,49)/b12-3+
InChIKeyGIIMCXNADXNBEK-KGVSQERTSA-N
XLogP5.48
TPSA184.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.53
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-chlorophenyl)carbamoylamino]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridine-5-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[3-[(4-chlorophenyl)carbamoylamino]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridine-5-carbonyl]amino]benzoic acid (CID 112500058) is 4-[[3-[(4-chlorophenyl)carbamoylamino]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridine-5-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-[(4-chlorophenyl)carbamoylamino]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridine-5-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[3-[(4-chlorophenyl)carbamoylamino]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridine-5-carbonyl]amino]benzoic acid is O=C(Nc1ccc(Cl)cc1)Nc1cnc2c(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-[[3-[(4-chlorophenyl)carbamoylamino]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridine-5-carbonyl]amino]benzoic acid?
The InChIKey is GIIMCXNADXNBEK-KGVSQERTSA-N. The full InChI is InChI=1S/C33H25Cl2N9O5/c34-21-4-9-24(10-5-21)39-33(49)40-25-16-26-27(36-17-25)13-14-43(30(26)31(46)38-23-7-1-19(2-8-23)32(47)48)29(45)12-3-20-15-22(35)6-11-28(20)44-18-37-41-42-44/h1-12,15-18,30H,13-14H2,(H,38,46)(H,47,48)(H2,39,40,49)/b12-3+.
What are the key properties of 4-[[3-[(4-chlorophenyl)carbamoylamino]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridine-5-carbonyl]amino]benzoic acid?
4-[[3-[(4-chlorophenyl)carbamoylamino]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridine-5-carbonyl]amino]benzoic acid has a molecular weight of 698.53 g/mol, XLogP of 5.48, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-chlorophenyl)carbamoylamino]-6-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-7,8-dihydro-5H-1,6-naphthyridine-5-carbonyl]amino]benzoic acid is sourced from PubChem (CID 112500058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).