cis-(1S,2S)-2-[3-[[(1R)-1-methyl-2-propan-2-yl-1,3-dihydroisoindol-5-yl]imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

About cis-(1S,2S)-2-[3-[[(1R)-1-methyl-2-propan-2-yl-1,3-dihydroisoindol-5-yl]imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

cis-(1S,2S)-2-[3-[[(1R)-1-methyl-2-propan-2-yl-1,3-dihydroisoindol-5-yl]imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (PubChem CID 138403617) has the molecular formula C25H30N6O and a molecular weight of 430.56 g/mol. Its IUPAC name is cis-(1S,2S)-2-[3-[[(1R)-1-methyl-2-propan-2-yl-1,3-dihydroisoindol-5-yl]imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name	cis-(1S,2S)-2-[3-[[(1R)-1-methyl-2-propan-2-yl-1,3-dihydroisoindol-5-yl]imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
PubChem CID	138403617
Molecular Formula	C25H30N6O
Molecular Weight	430.56 g/mol
Exact Mass	430.25
IUPAC Name	cis-(1S,2S)-2-[3-[[(1R)-1-methyl-2-propan-2-yl-1,3-dihydroisoindol-5-yl]imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
SMILES	CC(C)N1Cc2cc(/N=C3\NN([C@H]4CCCC[C@@H]4C#N)C4=CC=NC(=O)C43)ccc2[C@H]1C
InChI	InChI=1S/C25H30N6O/c1-15(2)30-14-18-12-19(8-9-20(18)16(30)3)28-24-23-22(10-11-27-25(23)32)31(29-24)21-7-5-4-6-17(21)13-26/h8-12,15-17,21,23H,4-7,14H2,1-3H3,(H,28,29)/t16-,17-,21+,23?/m1/s1
InChIKey	UYEGMKDVEMEMGP-FYROYRENSA-N
XLogP	4.02
TPSA	84.09 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.56
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
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-[3-[[(1R)-1-methyl-2-propan-2-yl-1,3-dihydroisoindol-5-yl]imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?

The IUPAC name of cis-(1S,2S)-2-[3-[[(1R)-1-methyl-2-propan-2-yl-1,3-dihydroisoindol-5-yl]imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (CID 138403617) is cis-(1S,2S)-2-[3-[[(1R)-1-methyl-2-propan-2-yl-1,3-dihydroisoindol-5-yl]imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.

What is the SMILES notation for cis-(1S,2S)-2-[3-[[(1R)-1-methyl-2-propan-2-yl-1,3-dihydroisoindol-5-yl]imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?

The canonical SMILES for cis-(1S,2S)-2-[3-[[(1R)-1-methyl-2-propan-2-yl-1,3-dihydroisoindol-5-yl]imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is CC(C)N1Cc2cc(/N=C3\NN([C@H]4CCCC[C@@H]4C#N)C4=CC=NC(=O)C43)ccc2[C@H]1C.

What is the InChIKey of cis-(1S,2S)-2-[3-[[(1R)-1-methyl-2-propan-2-yl-1,3-dihydroisoindol-5-yl]imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?

The InChIKey is UYEGMKDVEMEMGP-FYROYRENSA-N. The full InChI is InChI=1S/C25H30N6O/c1-15(2)30-14-18-12-19(8-9-20(18)16(30)3)28-24-23-22(10-11-27-25(23)32)31(29-24)21-7-5-4-6-17(21)13-26/h8-12,15-17,21,23H,4-7,14H2,1-3H3,(H,28,29)/t16-,17-,21+,23?/m1/s1.

What are the key properties of cis-(1S,2S)-2-[3-[[(1R)-1-methyl-2-propan-2-yl-1,3-dihydroisoindol-5-yl]imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?

cis-(1S,2S)-2-[3-[[(1R)-1-methyl-2-propan-2-yl-1,3-dihydroisoindol-5-yl]imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile has a molecular weight of 430.56 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2S)-2-[3-[[(1R)-1-methyl-2-propan-2-yl-1,3-dihydroisoindol-5-yl]imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 138403617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).