cis-(1S,2S)-2-[3-[4-(8-azabicyclo[3.2.1]octan-3-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

C26H30N6O — CID 138403618

IUPACcis-(1S,2S)-2-[3-[4-(8-azabicyclo[3.2.1]octan-3-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
SMILESN#C[C@H]1CCCC[C@@H]1N1N/C(=N\c2ccc(C3CC4CCC(C3)N4)cc2)C2C(=O)N=CC=C21
InChIInChI=1S/C26H30N6O/c27-15-17-3-1-2-4-22(17)32-23-11-12-28-26(33)24(23)25(31-32)30-19-7-5-16(6-8-19)18-13-20-9-10-21(14-18)29-20/h5-8,11-12,17-18,20-22,24,29H,1-4,9-10,13-14H2,(H,30,31)/t17-,18?,20?,21?,22+,24?/m1/s1
InChIKeyWTFVGXOVNNWASU-GKLVUKHRSA-N
MW442.57 g/mol
LogP3.73
Rot. Bonds3

About cis-(1S,2S)-2-[3-[4-(8-azabicyclo[3.2.1]octan-3-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

cis-(1S,2S)-2-[3-[4-(8-azabicyclo[3.2.1]octan-3-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (PubChem CID 138403618) has the molecular formula C26H30N6O and a molecular weight of 442.57 g/mol. Its IUPAC name is cis-(1S,2S)-2-[3-[4-(8-azabicyclo[3.2.1]octan-3-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1S,2S)-2-[3-[4-(8-azabicyclo[3.2.1]octan-3-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
PubChem CID138403618
Molecular FormulaC26H30N6O
Molecular Weight442.57 g/mol
Exact Mass442.25
IUPAC Namecis-(1S,2S)-2-[3-[4-(8-azabicyclo[3.2.1]octan-3-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
SMILESN#C[C@H]1CCCC[C@@H]1N1N/C(=N\c2ccc(C3CC4CCC(C3)N4)cc2)C2C(=O)N=CC=C21
InChIInChI=1S/C26H30N6O/c27-15-17-3-1-2-4-22(17)32-23-11-12-28-26(33)24(23)25(31-32)30-19-7-5-16(6-8-19)18-13-20-9-10-21(14-18)29-20/h5-8,11-12,17-18,20-22,24,29H,1-4,9-10,13-14H2,(H,30,31)/t17-,18?,20?,21?,22+,24?/m1/s1
InChIKeyWTFVGXOVNNWASU-GKLVUKHRSA-N
XLogP3.73
TPSA92.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-[3-[4-(8-azabicyclo[3.2.1]octan-3-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
The IUPAC name of cis-(1S,2S)-2-[3-[4-(8-azabicyclo[3.2.1]octan-3-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (CID 138403618) is cis-(1S,2S)-2-[3-[4-(8-azabicyclo[3.2.1]octan-3-yl)phenyl]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-[4-(8-azabicyclo[3.2.1]octan-3-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
The canonical SMILES for cis-(1S,2S)-2-[3-[4-(8-azabicyclo[3.2.1]octan-3-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is N#C[C@H]1CCCC[C@@H]1N1N/C(=N\c2ccc(C3CC4CCC(C3)N4)cc2)C2C(=O)N=CC=C21.
What is the InChIKey of cis-(1S,2S)-2-[3-[4-(8-azabicyclo[3.2.1]octan-3-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
The InChIKey is WTFVGXOVNNWASU-GKLVUKHRSA-N. The full InChI is InChI=1S/C26H30N6O/c27-15-17-3-1-2-4-22(17)32-23-11-12-28-26(33)24(23)25(31-32)30-19-7-5-16(6-8-19)18-13-20-9-10-21(14-18)29-20/h5-8,11-12,17-18,20-22,24,29H,1-4,9-10,13-14H2,(H,30,31)/t17-,18?,20?,21?,22+,24?/m1/s1.
What are the key properties of cis-(1S,2S)-2-[3-[4-(8-azabicyclo[3.2.1]octan-3-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
cis-(1S,2S)-2-[3-[4-(8-azabicyclo[3.2.1]octan-3-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile has a molecular weight of 442.57 g/mol, XLogP of 3.73, 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-[3-[4-(8-azabicyclo[3.2.1]octan-3-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 138403618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).