1-[1-acetyl-4-(cyclohexylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinoline-6-carbonitrile

C24H31N5O — CID 176986009

IUPAC1-[1-acetyl-4-(cyclohexylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinoline-6-carbonitrile
SMILES[H]/N=C(\C1=C(NC2CCCCC2)CCN(C(C)=O)C1)N1CCCc2cc(C#N)ccc21
InChIInChI=1S/C24H31N5O/c1-17(30)28-13-11-22(27-20-7-3-2-4-8-20)21(16-28)24(26)29-12-5-6-19-14-18(15-25)9-10-23(19)29/h9-10,14,20,26-27H,2-8,11-13,16H2,1H3/b26-24+
InChIKeyHRKSPNWZZHBVTO-SHHOIMCASA-N
MW405.55 g/mol
LogP3.72
Rot. Bonds3

About 1-[1-acetyl-4-(cyclohexylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinoline-6-carbonitrile

1-[1-acetyl-4-(cyclohexylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinoline-6-carbonitrile (PubChem CID 176986009) has the molecular formula C24H31N5O and a molecular weight of 405.55 g/mol. Its IUPAC name is 1-[1-acetyl-4-(cyclohexylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinoline-6-carbonitrile.

Molecular Properties

Compound Name1-[1-acetyl-4-(cyclohexylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinoline-6-carbonitrile
PubChem CID176986009
Molecular FormulaC24H31N5O
Molecular Weight405.55 g/mol
Exact Mass405.25
IUPAC Name1-[1-acetyl-4-(cyclohexylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinoline-6-carbonitrile
SMILES[H]/N=C(\C1=C(NC2CCCCC2)CCN(C(C)=O)C1)N1CCCc2cc(C#N)ccc21
InChIInChI=1S/C24H31N5O/c1-17(30)28-13-11-22(27-20-7-3-2-4-8-20)21(16-28)24(26)29-12-5-6-19-14-18(15-25)9-10-23(19)29/h9-10,14,20,26-27H,2-8,11-13,16H2,1H3/b26-24+
InChIKeyHRKSPNWZZHBVTO-SHHOIMCASA-N
XLogP3.72
TPSA83.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-[1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinolin-6-yl]-N-methylpyridine-2-carboxamide
CID 139398769
1-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-pyrimidin-5-yl-3,4-dihydro-2H-quinoline-7-carbonitrile
CID 147225706
benzene;1-[5-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 145090308
1-[5-[6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 145091833
[(Z)-2-[1-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-(methylamino)prop-2-enyl]azanide
CID 154690281
1-[5-[7-chloro-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 145091155
1-[1-acetyl-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidoyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-5-carbonitrile
CID 145091853
5-[7-cyano-6-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 145090327
5-[7-cyano-6-(1,3-dimethylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 139398574
1-[5-[5-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 139398898
1-[5-[7-(difluoromethyl)-6-[4-(3-ethyl-3-methylcyclobutyl)oxyphenyl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 176985369
4-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-1-methyl-7-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile
CID 139398242

Frequently Asked Questions

What is the IUPAC name of 1-[1-acetyl-4-(cyclohexylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinoline-6-carbonitrile?
The IUPAC name of 1-[1-acetyl-4-(cyclohexylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinoline-6-carbonitrile (CID 176986009) is 1-[1-acetyl-4-(cyclohexylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinoline-6-carbonitrile.
What is the SMILES notation for 1-[1-acetyl-4-(cyclohexylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinoline-6-carbonitrile?
The canonical SMILES for 1-[1-acetyl-4-(cyclohexylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinoline-6-carbonitrile is [H]/N=C(\C1=C(NC2CCCCC2)CCN(C(C)=O)C1)N1CCCc2cc(C#N)ccc21.
What is the InChIKey of 1-[1-acetyl-4-(cyclohexylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinoline-6-carbonitrile?
The InChIKey is HRKSPNWZZHBVTO-SHHOIMCASA-N. The full InChI is InChI=1S/C24H31N5O/c1-17(30)28-13-11-22(27-20-7-3-2-4-8-20)21(16-28)24(26)29-12-5-6-19-14-18(15-25)9-10-23(19)29/h9-10,14,20,26-27H,2-8,11-13,16H2,1H3/b26-24+.
What are the key properties of 1-[1-acetyl-4-(cyclohexylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinoline-6-carbonitrile?
1-[1-acetyl-4-(cyclohexylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinoline-6-carbonitrile has a molecular weight of 405.55 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-acetyl-4-(cyclohexylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinoline-6-carbonitrile is sourced from PubChem (CID 176986009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).