4-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid

C20H21N5O3 — CID 137281946

IUPAC4-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid
SMILESN#C[C@H]1CCCC[C@@H]1Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H21N5O3/c21-11-13-3-1-2-4-15(13)25-16-9-10-23-19(26)17(16)18(22)24-14-7-5-12(6-8-14)20(27)28/h5-10,13,15H,1-4H2,(H2,22,24)(H,27,28)(H2,23,25,26)/t13-,15+/m1/s1
InChIKeyWGLQLGLSHXBYPO-HIFRSBDPSA-N
MW379.42 g/mol
LogP2.60
Rot. Bonds5

About 4-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid

4-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid (PubChem CID 137281946) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 4-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid
PubChem CID137281946
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name4-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid
SMILESN#C[C@H]1CCCC[C@@H]1Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H21N5O3/c21-11-13-3-1-2-4-15(13)25-16-9-10-23-19(26)17(16)18(22)24-14-7-5-12(6-8-14)20(27)28/h5-10,13,15H,1-4H2,(H2,22,24)(H,27,28)(H2,23,25,26)/t13-,15+/m1/s1
InChIKeyWGLQLGLSHXBYPO-HIFRSBDPSA-N
XLogP2.60
TPSA144.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[(E)-(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl]amino]benzoic acid
CID 44457941
4-[(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methylamino]benzoic acid
CID 75030916
4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid
CID 137281948
tert-butyl 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoate
CID 137281957
4-[4-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 137281960
tert-butyl 4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoate;formonitrile
CID 144713004
acetylene;4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid;formonitrile
CID 144713052
4-[(11-Oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 146442491
4-[(2-Cyano-11-oxopyrido[2,1-b]quinazoline-6-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 146442494
4-aminobenzoic acid;(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoic acid
CID 161882960
2-[[(1R)-1-[3-cyano-7-methyl-2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170970995
2-[[(1R)-1-[2-(4-cyanopiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971117

Frequently Asked Questions

What is the IUPAC name of 4-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid?
The IUPAC name of 4-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid (CID 137281946) is 4-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid?
The canonical SMILES for 4-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid is N#C[C@H]1CCCC[C@@H]1Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid?
The InChIKey is WGLQLGLSHXBYPO-HIFRSBDPSA-N. The full InChI is InChI=1S/C20H21N5O3/c21-11-13-3-1-2-4-15(13)25-16-9-10-23-19(26)17(16)18(22)24-14-7-5-12(6-8-14)20(27)28/h5-10,13,15H,1-4H2,(H2,22,24)(H,27,28)(H2,23,25,26)/t13-,15+/m1/s1.
What are the key properties of 4-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid?
4-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid has a molecular weight of 379.42 g/mol, XLogP of 2.60, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid is sourced from PubChem (CID 137281946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).