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

C25H32N4O4 — CID 137130629

IUPAC4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESN/C(=N\c1ccc(C2(O)CCC(C(=O)O)CC2)cc1)c1c(NC2CCCCC2)cc[nH]c1=O
InChIInChI=1S/C25H32N4O4/c26-22(21-20(12-15-27-23(21)30)28-18-4-2-1-3-5-18)29-19-8-6-17(7-9-19)25(33)13-10-16(11-14-25)24(31)32/h6-9,12,15-16,18,33H,1-5,10-11,13-14H2,(H2,26,29)(H,31,32)(H2,27,28,30)
InChIKeyNDNPVEYNQCAKLL-UHFFFAOYSA-N
MW452.56 g/mol
LogP3.62
Rot. Bonds6

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

4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 137130629) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is 4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID137130629
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Name4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESN/C(=N\c1ccc(C2(O)CCC(C(=O)O)CC2)cc1)c1c(NC2CCCCC2)cc[nH]c1=O
InChIInChI=1S/C25H32N4O4/c26-22(21-20(12-15-27-23(21)30)28-18-4-2-1-3-5-18)29-19-8-6-17(7-9-19)25(33)13-10-16(11-14-25)24(31)32/h6-9,12,15-16,18,33H,1-5,10-11,13-14H2,(H2,26,29)(H,31,32)(H2,27,28,30)
InChIKeyNDNPVEYNQCAKLL-UHFFFAOYSA-N
XLogP3.62
TPSA140.80 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]benzoic acid
CID 137281948
tert-butyl 4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylate
CID 137281951
4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylic acid
CID 137281958
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
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
acetylene;4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylic acid;formaldehyde;formonitrile
CID 144713044
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-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 137130629) is 4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid is N/C(=N\c1ccc(C2(O)CCC(C(=O)O)CC2)cc1)c1c(NC2CCCCC2)cc[nH]c1=O.
What is the InChIKey of 4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is NDNPVEYNQCAKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4/c26-22(21-20(12-15-27-23(21)30)28-18-4-2-1-3-5-18)29-19-8-6-17(7-9-19)25(33)13-10-16(11-14-25)24(31)32/h6-9,12,15-16,18,33H,1-5,10-11,13-14H2,(H2,26,29)(H,31,32)(H2,27,28,30).
What are the key properties of 4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid?
4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 452.56 g/mol, XLogP of 3.62, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 137130629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).