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

C26H31N7O2 — CID 145091853

IUPAC1-[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
SMILES[H]/N=C(\C1=C(N[C@H]2CCOC2)CCN(C(C)=O)C1)N1CCCc2c1ccc(-c1cnn(C)c1)c2C#N
InChIInChI=1S/C26H31N7O2/c1-17(34)32-10-7-24(30-19-8-11-35-16-19)23(15-32)26(28)33-9-3-4-21-22(12-27)20(5-6-25(21)33)18-13-29-31(2)14-18/h5-6,13-14,19,28,30H,3-4,7-11,15-16H2,1-2H3/b28-26+/t19-/m0/s1
InChIKeyVCLUKMATPCQYRP-QJBTZEIISA-N
MW473.58 g/mol
LogP2.57
Rot. Bonds4

About 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

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 (PubChem CID 145091853) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID145091853
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC Name1-[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
SMILES[H]/N=C(\C1=C(N[C@H]2CCOC2)CCN(C(C)=O)C1)N1CCCc2c1ccc(-c1cnn(C)c1)c2C#N
InChIInChI=1S/C26H31N7O2/c1-17(34)32-10-7-24(30-19-8-11-35-16-19)23(15-32)26(28)33-9-3-4-21-22(12-27)20(5-6-25(21)33)18-13-29-31(2)14-18/h5-6,13-14,19,28,30H,3-4,7-11,15-16H2,1-2H3/b28-26+/t19-/m0/s1
InChIKeyVCLUKMATPCQYRP-QJBTZEIISA-N
XLogP2.57
TPSA110.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
4-[1-acetyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-1,2-dimethyl-7-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile
CID 145090679
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-acetyl-5-[7-cyano-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]-[(3S)-oxolan-3-yl]azanium
CID 145091881
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
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
1-[5-[6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 139398486
1-[5-[4-methyl-6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)spiro[2H-quinoxaline-3,1'-cyclopropane]-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 162575945
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-(cyclohexylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-3,4-dihydro-2H-quinoline-6-carbonitrile
CID 176986009

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\C1=C(N[C@H]2CCOC2)CCN(C(C)=O)C1)N1CCCc2c1ccc(-c1cnn(C)c1)c2C#N.
What is the InChIKey of 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?
The InChIKey is VCLUKMATPCQYRP-QJBTZEIISA-N. The full InChI is InChI=1S/C26H31N7O2/c1-17(34)32-10-7-24(30-19-8-11-35-16-19)23(15-32)26(28)33-9-3-4-21-22(12-27)20(5-6-25(21)33)18-13-29-31(2)14-18/h5-6,13-14,19,28,30H,3-4,7-11,15-16H2,1-2H3/b28-26+/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 473.58 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145091853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).