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

C24H31N5O — CID 137281916

IUPAC4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESN/C(=N\c1ccc2c(c1)CN(CC1CC1)C2)c1c(NC2CCCCC2)cc[nH]c1=O
InChIInChI=1S/C24H31N5O/c25-23(22-21(10-11-26-24(22)30)27-19-4-2-1-3-5-19)28-20-9-8-17-14-29(13-16-6-7-16)15-18(17)12-20/h8-12,16,19H,1-7,13-15H2,(H2,25,28)(H2,26,27,30)
InChIKeyHKSASZNWIYLAFY-UHFFFAOYSA-N
MW405.55 g/mol
LogP3.88
Rot. Bonds6

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

4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137281916) has the molecular formula C24H31N5O and a molecular weight of 405.55 g/mol. Its IUPAC name is 4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID137281916
Molecular FormulaC24H31N5O
Molecular Weight405.55 g/mol
Exact Mass405.25
IUPAC Name4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESN/C(=N\c1ccc2c(c1)CN(CC1CC1)C2)c1c(NC2CCCCC2)cc[nH]c1=O
InChIInChI=1S/C24H31N5O/c25-23(22-21(10-11-26-24(22)30)27-19-4-2-1-3-5-19)28-20-9-8-17-14-29(13-16-6-7-16)15-18(17)12-20/h8-12,16,19H,1-7,13-15H2,(H2,25,28)(H2,26,27,30)
InChIKeyHKSASZNWIYLAFY-UHFFFAOYSA-N
XLogP3.88
TPSA86.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 53.88
H-Bond Donors ≤ 53
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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Related Compounds

4-(cyclohexylamino)-2-oxo-N'-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-1H-pyridine-3-carboximidamide
CID 137028701
4-(cyclohexylamino)-2-oxo-N'-[4-(2,2,2-trifluoroethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137152937
N'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
CID 137156300
4-(cyclohexylamino)-2-oxo-N'-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1H-pyridine-3-carboximidamide
CID 137281975
4-(cyclohexylamino)-2-oxo-N'-[4-[(1R)-1-(2,2,2-trifluoroethylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide
CID 137281984
4-[[4-(1-cyclopropylethylamino)cyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137282005
N'-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
CID 137282015
4-(cyclohexylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)pyrrolidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide
CID 137282046
4-(cyclohexylamino)-2-oxo-N'-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1H-pyridine-3-carboximidamide
CID 137282049
N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-methylidene-3H-isoindol-5-yl]-4-[(4-ethyl-1-formylpiperidin-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 139304528
N'-[3-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
CID 144712715
4-(cyclohexylamino)-2-oxo-N'-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-1H-pyridine-3-carboximidamide;ethene;formonitrile
CID 144712775

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide (CID 137281916) is 4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide is N/C(=N\c1ccc2c(c1)CN(CC1CC1)C2)c1c(NC2CCCCC2)cc[nH]c1=O.
What is the InChIKey of 4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is HKSASZNWIYLAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O/c25-23(22-21(10-11-26-24(22)30)27-19-4-2-1-3-5-19)28-20-9-8-17-14-29(13-16-6-7-16)15-18(17)12-20/h8-12,16,19H,1-7,13-15H2,(H2,25,28)(H2,26,27,30).
What are the key properties of 4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide?
4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 405.55 g/mol, XLogP of 3.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137281916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).