4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoic acid

C22H19N3O3 — CID 135443466

IUPAC4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoic acid
SMILESC#CCN(c1ccc(C(=O)O)cc1)C1CCc2cc3nc(C)[nH]c(=O)c3cc21
InChIInChI=1S/C22H19N3O3/c1-3-10-25(16-7-4-14(5-8-16)22(27)28)20-9-6-15-11-19-18(12-17(15)20)21(26)24-13(2)23-19/h1,4-5,7-8,11-12,20H,6,9-10H2,2H3,(H,27,28)(H,23,24,26)
InChIKeyGPSDAHFUUFPALW-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.06
Rot. Bonds4

About 4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoic acid

4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoic acid (PubChem CID 135443466) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is 4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoic acid.

Molecular Properties

Compound Name4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoic acid
PubChem CID135443466
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoic acid
SMILESC#CCN(c1ccc(C(=O)O)cc1)C1CCc2cc3nc(C)[nH]c(=O)c3cc21
InChIInChI=1S/C22H19N3O3/c1-3-10-25(16-7-4-14(5-8-16)22(27)28)20-9-6-15-11-19-18(12-17(15)20)21(26)24-13(2)23-19/h1,4-5,7-8,11-12,20H,6,9-10H2,2H3,(H,27,28)(H,23,24,26)
InChIKeyGPSDAHFUUFPALW-UHFFFAOYSA-N
XLogP3.06
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoic acid?
The IUPAC name of 4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoic acid (CID 135443466) is 4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoic acid.
What is the SMILES notation for 4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoic acid?
The canonical SMILES for 4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoic acid is C#CCN(c1ccc(C(=O)O)cc1)C1CCc2cc3nc(C)[nH]c(=O)c3cc21.
What is the InChIKey of 4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoic acid?
The InChIKey is GPSDAHFUUFPALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3/c1-3-10-25(16-7-4-14(5-8-16)22(27)28)20-9-6-15-11-19-18(12-17(15)20)21(26)24-13(2)23-19/h1,4-5,7-8,11-12,20H,6,9-10H2,2H3,(H,27,28)(H,23,24,26).
What are the key properties of 4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoic acid?
4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoic acid has a molecular weight of 373.41 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoic acid is sourced from PubChem (CID 135443466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).