3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid

C27H28N4O4 — CID 4095299

IUPAC3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid
SMILESCCc1ccc(NC(=O)Nc2cc(C(=O)O)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)cc1
InChIInChI=1S/C27H28N4O4/c1-2-17-6-9-21(10-7-17)28-27(35)29-22-13-19(26(33)34)8-11-24(22)30-14-18-12-20(16-30)23-4-3-5-25(32)31(23)15-18/h3-11,13,18,20H,2,12,14-16H2,1H3,(H,33,34)(H2,28,29,35)
InChIKeyKATZSHWHKUVQGK-UHFFFAOYSA-N
MW472.55 g/mol
LogP4.38
Rot. Bonds5

About 3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid

3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid (PubChem CID 4095299) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid.

Molecular Properties

Compound Name3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid
PubChem CID4095299
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid
SMILESCCc1ccc(NC(=O)Nc2cc(C(=O)O)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)cc1
InChIInChI=1S/C27H28N4O4/c1-2-17-6-9-21(10-7-17)28-27(35)29-22-13-19(26(33)34)8-11-24(22)30-14-18-12-20(16-30)23-4-3-5-25(32)31(23)15-18/h3-11,13,18,20H,2,12,14-16H2,1H3,(H,33,34)(H2,28,29,35)
InChIKeyKATZSHWHKUVQGK-UHFFFAOYSA-N
XLogP4.38
TPSA103.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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3-((1R,5R)-8-oxo-2,3,4,5,6,8-hexahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocine-3-carboxamido)benzoic acid
CID 1799208
3-{[(3-Methoxyphenyl)carbamoyl]amino}-4-(8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-A][1,5]diazocin-3(4H)-YL)benzoic acid
CID 4095297
3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-N-propylbenzamide
CID 4299457
3-({[(3,4-dimethylphenyl)amino]carbonothioyl}amino)-4-(8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl)benzoic acid
CID 5098054
3-({[(2,4-dichlorophenyl)amino]carbonothioyl}amino)-4-(8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl)benzoic acid
CID 16194610
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CID 44534617
ethyl 4-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]benzoate
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CID 86766396
4-(Acetylamino)-3-[(diaminomethyl)amino]benzoic acid
CID 3364666
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CID 3603536

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid?
The IUPAC name of 3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid (CID 4095299) is 3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid.
What is the SMILES notation for 3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid?
The canonical SMILES for 3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid is CCc1ccc(NC(=O)Nc2cc(C(=O)O)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)cc1.
What is the InChIKey of 3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid?
The InChIKey is KATZSHWHKUVQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-2-17-6-9-21(10-7-17)28-27(35)29-22-13-19(26(33)34)8-11-24(22)30-14-18-12-20(16-30)23-4-3-5-25(32)31(23)15-18/h3-11,13,18,20H,2,12,14-16H2,1H3,(H,33,34)(H2,28,29,35).
What are the key properties of 3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid?
3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid has a molecular weight of 472.55 g/mol, XLogP of 4.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid is sourced from PubChem (CID 4095299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).