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

C26H31N5O4 — CID 137281960

IUPAC4-[4-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESN#C[C@H]1CCCC[C@@H]1Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc(C2(O)CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C26H31N5O4/c27-15-17-3-1-2-4-20(17)31-21-11-14-29-24(32)22(21)23(28)30-19-7-5-18(6-8-19)26(35)12-9-16(10-13-26)25(33)34/h5-8,11,14,16-17,20,35H,1-4,9-10,12-13H2,(H2,28,30)(H,33,34)(H2,29,31,32)/t16?,17-,20+,26?/m1/s1
InChIKeyRFRIJNPXEQXKHA-FSEBXHEPSA-N
MW477.57 g/mol
LogP3.37
Rot. Bonds6

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

4-[4-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 137281960) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is 4-[4-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID137281960
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC Name4-[4-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESN#C[C@H]1CCCC[C@@H]1Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc(C2(O)CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C26H31N5O4/c27-15-17-3-1-2-4-20(17)31-21-11-14-29-24(32)22(21)23(28)30-19-7-5-18(6-8-19)26(35)12-9-16(10-13-26)25(33)34/h5-8,11,14,16-17,20,35H,1-4,9-10,12-13H2,(H2,28,30)(H,33,34)(H2,29,31,32)/t16?,17-,20+,26?/m1/s1
InChIKeyRFRIJNPXEQXKHA-FSEBXHEPSA-N
XLogP3.37
TPSA164.59 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

tert-butyl 4-[4-[[1-[(1S,2S)-2-cyanocyclohexyl]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-3-ylidene]amino]phenyl]-4-hydroxycyclohexane-1-carboxylate
CID 138403585
4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 137130629
4-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid
CID 137281946
4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylic acid
CID 137281958
4-(cyclohexylamino)-N'-[4-(4-hydroperoxy-1-hydroxycyclohexyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137282167
acetylene;tert-butyl formate;4-(cyclohexylamino)-N'-[4-(1-hydroxy-4-methylcyclohexyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile
CID 144713015
4-(cyclohexylamino)-N'-[4-(1-hydroxy-4-methylcyclohexyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 144713016

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 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) is 4-[4-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid is N#C[C@H]1CCCC[C@@H]1Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc(C2(O)CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[4-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is RFRIJNPXEQXKHA-FSEBXHEPSA-N. The full InChI is InChI=1S/C26H31N5O4/c27-15-17-3-1-2-4-20(17)31-21-11-14-29-24(32)22(21)23(28)30-19-7-5-18(6-8-19)26(35)12-9-16(10-13-26)25(33)34/h5-8,11,14,16-17,20,35H,1-4,9-10,12-13H2,(H2,28,30)(H,33,34)(H2,29,31,32)/t16?,17-,20+,26?/m1/s1.
What are the key properties of 4-[4-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid?
4-[4-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 477.57 g/mol, XLogP of 3.37, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 137281960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).