2-[[amino-[2-(4-cyano-4-phenylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]methyl]amino]benzoic acid

C30H28N4O4 — CID 156876429

IUPAC2-[[amino-[2-(4-cyano-4-phenylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]methyl]amino]benzoic acid
SMILESCc1cc(C(N)Nc2ccccc2C(=O)O)c2oc(N3CCC(C#N)(c4ccccc4)CC3)cc(=O)c2c1
InChIInChI=1S/C30H28N4O4/c1-19-15-22-25(35)17-26(34-13-11-30(18-31,12-14-34)20-7-3-2-4-8-20)38-27(22)23(16-19)28(32)33-24-10-6-5-9-21(24)29(36)37/h2-10,15-17,28,33H,11-14,32H2,1H3,(H,36,37)
InChIKeyZOMJCCCQLITVFA-UHFFFAOYSA-N
MW508.58 g/mol
LogP4.93
Rot. Bonds6

About 2-[[amino-[2-(4-cyano-4-phenylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]methyl]amino]benzoic acid

2-[[amino-[2-(4-cyano-4-phenylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]methyl]amino]benzoic acid (PubChem CID 156876429) has the molecular formula C30H28N4O4 and a molecular weight of 508.58 g/mol. Its IUPAC name is 2-[[amino-[2-(4-cyano-4-phenylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]methyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[amino-[2-(4-cyano-4-phenylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]methyl]amino]benzoic acid
PubChem CID156876429
Molecular FormulaC30H28N4O4
Molecular Weight508.58 g/mol
Exact Mass508.21
IUPAC Name2-[[amino-[2-(4-cyano-4-phenylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]methyl]amino]benzoic acid
SMILESCc1cc(C(N)Nc2ccccc2C(=O)O)c2oc(N3CCC(C#N)(c4ccccc4)CC3)cc(=O)c2c1
InChIInChI=1S/C30H28N4O4/c1-19-15-22-25(35)17-26(34-13-11-30(18-31,12-14-34)20-7-3-2-4-8-20)38-27(22)23(16-19)28(32)33-24-10-6-5-9-21(24)29(36)37/h2-10,15-17,28,33H,11-14,32H2,1H3,(H,36,37)
InChIKeyZOMJCCCQLITVFA-UHFFFAOYSA-N
XLogP4.93
TPSA132.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[[amino-[2-(4-cyano-4-phenylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]methyl]amino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[(1R)-1-[2-[4-(1-cyanocyclopropyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166589422
2-[[(1R)-1-[2-(3-cyanoazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876758
2-[1-[6-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 156876398
2-[[(1R)-1-[2-(4-chloropiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876446
2-[1-[6-(cyanomethyl)-2-(4,4-dimethylpiperidin-1-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 169099494
2-[1-[2-(3-fluoro-3-pyridin-3-ylazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 156876610
2-[1-[6-methyl-4-oxo-2-(1-oxo-2,9-diazaspiro[4.5]decan-9-yl)chromen-8-yl]ethylamino]benzoic acid
CID 156876646
2-[1-[6-methyl-4-oxo-2-(triazol-2-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166111528
2-[[(1R)-1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166035127
2-[1-[2-(1-fluoro-3-azabicyclo[3.1.1]heptan-3-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 156876498
2-[[(1R)-1-[8-(4-cyano-4-phenylpiperidin-1-yl)-3,7-dimethyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid
CID 170174007
2-[1-[6-methyl-4-oxo-2-(3-pyridin-2-ylpyrrolidin-1-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166035236

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-[2-(4-cyano-4-phenylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]methyl]amino]benzoic acid?
The IUPAC name of 2-[[amino-[2-(4-cyano-4-phenylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]methyl]amino]benzoic acid (CID 156876429) is 2-[[amino-[2-(4-cyano-4-phenylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]methyl]amino]benzoic acid.
What is the SMILES notation for 2-[[amino-[2-(4-cyano-4-phenylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]methyl]amino]benzoic acid?
The canonical SMILES for 2-[[amino-[2-(4-cyano-4-phenylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]methyl]amino]benzoic acid is Cc1cc(C(N)Nc2ccccc2C(=O)O)c2oc(N3CCC(C#N)(c4ccccc4)CC3)cc(=O)c2c1.
What is the InChIKey of 2-[[amino-[2-(4-cyano-4-phenylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]methyl]amino]benzoic acid?
The InChIKey is ZOMJCCCQLITVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O4/c1-19-15-22-25(35)17-26(34-13-11-30(18-31,12-14-34)20-7-3-2-4-8-20)38-27(22)23(16-19)28(32)33-24-10-6-5-9-21(24)29(36)37/h2-10,15-17,28,33H,11-14,32H2,1H3,(H,36,37).
What are the key properties of 2-[[amino-[2-(4-cyano-4-phenylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]methyl]amino]benzoic acid?
2-[[amino-[2-(4-cyano-4-phenylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]methyl]amino]benzoic acid has a molecular weight of 508.58 g/mol, XLogP of 4.93, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-[2-(4-cyano-4-phenylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]methyl]amino]benzoic acid is sourced from PubChem (CID 156876429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).