4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile

C25H34N6O — CID 144713176

IUPAC4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile
SMILESC#N.CC(C)CN1Cc2ccc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)cc2C1
InChIInChI=1S/C24H33N5O.CHN/c1-16(2)13-29-14-17-8-9-20(12-18(17)15-29)28-23(25)22-21(10-11-26-24(22)30)27-19-6-4-3-5-7-19;1-2/h8-12,16,19H,3-7,13-15H2,1-2H3,(H2,25,28)(H2,26,27,30);1H
InChIKeyYZSSLACUPXJNER-UHFFFAOYSA-N
MW434.59 g/mol
LogP4.27
Rot. Bonds6

About 4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile

4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile (PubChem CID 144713176) has the molecular formula C25H34N6O and a molecular weight of 434.59 g/mol. Its IUPAC name is 4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile.

Molecular Properties

Compound Name4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile
PubChem CID144713176
Molecular FormulaC25H34N6O
Molecular Weight434.59 g/mol
Exact Mass434.28
IUPAC Name4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile
SMILESC#N.CC(C)CN1Cc2ccc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)cc2C1
InChIInChI=1S/C24H33N5O.CHN/c1-16(2)13-29-14-17-8-9-20(12-18(17)15-29)28-23(25)22-21(10-11-26-24(22)30)27-19-6-4-3-5-7-19;1-2/h8-12,16,19H,3-7,13-15H2,1-2H3,(H2,25,28)(H2,26,27,30);1H
InChIKeyYZSSLACUPXJNER-UHFFFAOYSA-N
XLogP4.27
TPSA110.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.59
LogP ≤ 54.27
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile?
The IUPAC name of 4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile (CID 144713176) is 4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile.
What is the SMILES notation for 4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile?
The canonical SMILES for 4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile is C#N.CC(C)CN1Cc2ccc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)cc2C1.
What is the InChIKey of 4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile?
The InChIKey is YZSSLACUPXJNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O.CHN/c1-16(2)13-29-14-17-8-9-20(12-18(17)15-29)28-23(25)22-21(10-11-26-24(22)30)27-19-6-4-3-5-7-19;1-2/h8-12,16,19H,3-7,13-15H2,1-2H3,(H2,25,28)(H2,26,27,30);1H.
What are the key properties of 4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile?
4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile has a molecular weight of 434.59 g/mol, XLogP of 4.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile is sourced from PubChem (CID 144713176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).