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

C25H32N4O3 — CID 137281958

IUPAC4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylic acid
SMILESN/C(=N\c1ccc(C2CCC(C(=O)O)CC2)cc1)c1c(NC2CCCCC2)cc[nH]c1=O
InChIInChI=1S/C25H32N4O3/c26-23(22-21(14-15-27-24(22)30)28-19-4-2-1-3-5-19)29-20-12-10-17(11-13-20)16-6-8-18(9-7-16)25(31)32/h10-16,18-19H,1-9H2,(H2,26,29)(H,31,32)(H2,27,28,30)
InChIKeyGHMSBWJVEWURLJ-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.51
Rot. Bonds6

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

4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylic acid (PubChem CID 137281958) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylic acid
PubChem CID137281958
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylic acid
SMILESN/C(=N\c1ccc(C2CCC(C(=O)O)CC2)cc1)c1c(NC2CCCCC2)cc[nH]c1=O
InChIInChI=1S/C25H32N4O3/c26-23(22-21(14-15-27-24(22)30)28-19-4-2-1-3-5-19)29-20-12-10-17(11-13-20)16-6-8-18(9-7-16)25(31)32/h10-16,18-19H,1-9H2,(H2,26,29)(H,31,32)(H2,27,28,30)
InChIKeyGHMSBWJVEWURLJ-UHFFFAOYSA-N
XLogP4.51
TPSA120.57 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylic acid (CID 137281958) is 4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylic acid is N/C(=N\c1ccc(C2CCC(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]cyclohexane-1-carboxylic acid?
The InChIKey is GHMSBWJVEWURLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c26-23(22-21(14-15-27-24(22)30)28-19-4-2-1-3-5-19)29-20-12-10-17(11-13-20)16-6-8-18(9-7-16)25(31)32/h10-16,18-19H,1-9H2,(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]cyclohexane-1-carboxylic acid?
4-[4-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]cyclohexane-1-carboxylic acid has a molecular weight of 436.56 g/mol, XLogP of 4.51, 6 rotatable bonds, 4 hydrogen bond donors, and 4 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]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 137281958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).