cis-(1S,2S)-2-[4-oxo-3-(4-piperidin-4-ylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

About cis-(1S,2S)-2-[4-oxo-3-(4-piperidin-4-ylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

cis-(1S,2S)-2-[4-oxo-3-(4-piperidin-4-ylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (PubChem CID 138403575) has the molecular formula C24H28N6O and a molecular weight of 416.53 g/mol. Its IUPAC name is cis-(1S,2S)-2-[4-oxo-3-(4-piperidin-4-ylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name	cis-(1S,2S)-2-[4-oxo-3-(4-piperidin-4-ylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
PubChem CID	138403575
Molecular Formula	C24H28N6O
Molecular Weight	416.53 g/mol
Exact Mass	416.23
IUPAC Name	cis-(1S,2S)-2-[4-oxo-3-(4-piperidin-4-ylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
SMILES	N#C[C@H]1CCCC[C@@H]1N1N/C(=N\c2ccc(C3CCNCC3)cc2)C2C(=O)N=CC=C21
InChI	InChI=1S/C24H28N6O/c25-15-18-3-1-2-4-20(18)30-21-11-14-27-24(31)22(21)23(29-30)28-19-7-5-16(6-8-19)17-9-12-26-13-10-17/h5-8,11,14,17-18,20,22,26H,1-4,9-10,12-13H2,(H,28,29)/t18-,20+,22?/m1/s1
InChIKey	RUWOBHKGNKUZDM-XAFCGNCNSA-N
XLogP	3.20
TPSA	92.88 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.53
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-[4-oxo-3-(4-piperidin-4-ylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?

The IUPAC name of cis-(1S,2S)-2-[4-oxo-3-(4-piperidin-4-ylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (CID 138403575) is cis-(1S,2S)-2-[4-oxo-3-(4-piperidin-4-ylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.

What is the SMILES notation for cis-(1S,2S)-2-[4-oxo-3-(4-piperidin-4-ylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?

The canonical SMILES for cis-(1S,2S)-2-[4-oxo-3-(4-piperidin-4-ylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is N#C[C@H]1CCCC[C@@H]1N1N/C(=N\c2ccc(C3CCNCC3)cc2)C2C(=O)N=CC=C21.

What is the InChIKey of cis-(1S,2S)-2-[4-oxo-3-(4-piperidin-4-ylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?

The InChIKey is RUWOBHKGNKUZDM-XAFCGNCNSA-N. The full InChI is InChI=1S/C24H28N6O/c25-15-18-3-1-2-4-20(18)30-21-11-14-27-24(31)22(21)23(29-30)28-19-7-5-16(6-8-19)17-9-12-26-13-10-17/h5-8,11,14,17-18,20,22,26H,1-4,9-10,12-13H2,(H,28,29)/t18-,20+,22?/m1/s1.

What are the key properties of cis-(1S,2S)-2-[4-oxo-3-(4-piperidin-4-ylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?

cis-(1S,2S)-2-[4-oxo-3-(4-piperidin-4-ylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile has a molecular weight of 416.53 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2S)-2-[4-oxo-3-(4-piperidin-4-ylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 138403575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).