(5R,5aR)-3-methyl-1-phenyl-5-(thiophene-2-carbonyl)-4,5a,6,7,8,9-hexahydropyrazolo[4,5-c]quinolizine-5-carbonitrile

C23H22N4OS — CID 98301237

IUPAC(5R,5aR)-3-methyl-1-phenyl-5-(thiophene-2-carbonyl)-4,5a,6,7,8,9-hexahydropyrazolo[4,5-c]quinolizine-5-carbonitrile
SMILESCc1nn(-c2ccccc2)c2c1C[C@@](C#N)(C(=O)c1cccs1)[C@H]1CCCCN21
InChIInChI=1S/C23H22N4OS/c1-16-18-14-23(15-24,21(28)19-10-7-13-29-19)20-11-5-6-12-26(20)22(18)27(25-16)17-8-3-2-4-9-17/h2-4,7-10,13,20H,5-6,11-12,14H2,1H3/t20-,23+/m1/s1
InChIKeyIDMGGRDKWDCZOA-OFNKIYASSA-N
MW402.52 g/mol
LogP4.55
Rot. Bonds3

About (5R,5aR)-3-methyl-1-phenyl-5-(thiophene-2-carbonyl)-4,5a,6,7,8,9-hexahydropyrazolo[4,5-c]quinolizine-5-carbonitrile

(5R,5aR)-3-methyl-1-phenyl-5-(thiophene-2-carbonyl)-4,5a,6,7,8,9-hexahydropyrazolo[4,5-c]quinolizine-5-carbonitrile (PubChem CID 98301237) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is (5R,5aR)-3-methyl-1-phenyl-5-(thiophene-2-carbonyl)-4,5a,6,7,8,9-hexahydropyrazolo[4,5-c]quinolizine-5-carbonitrile.

Molecular Properties

Compound Name(5R,5aR)-3-methyl-1-phenyl-5-(thiophene-2-carbonyl)-4,5a,6,7,8,9-hexahydropyrazolo[4,5-c]quinolizine-5-carbonitrile
PubChem CID98301237
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC Name(5R,5aR)-3-methyl-1-phenyl-5-(thiophene-2-carbonyl)-4,5a,6,7,8,9-hexahydropyrazolo[4,5-c]quinolizine-5-carbonitrile
SMILESCc1nn(-c2ccccc2)c2c1C[C@@](C#N)(C(=O)c1cccs1)[C@H]1CCCCN21
InChIInChI=1S/C23H22N4OS/c1-16-18-14-23(15-24,21(28)19-10-7-13-29-19)20-11-5-6-12-26(20)22(18)27(25-16)17-8-3-2-4-9-17/h2-4,7-10,13,20H,5-6,11-12,14H2,1H3/t20-,23+/m1/s1
InChIKeyIDMGGRDKWDCZOA-OFNKIYASSA-N
XLogP4.55
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5S,5aS)-5-(1H-benzimidazol-2-yl)-3-methyl-1-phenyl-4,5a,6,7,8,9-hexahydropyrazolo[4,5-c]quinolizine-5-carbonitrile
CID 8006525
(5aS)-3-methyl-1-phenylspiro[5a,6,7,8-tetrahydro-4H-pyrazolo[5,4-e]indolizine-5,2'-indene]-1',3'-dione
CID 7999483
(5S,5aR)-5-(1,3-benzothiazol-2-yl)-3-methyl-1-phenyl-5a,6,7,8-tetrahydro-4H-pyrazolo[5,4-e]indolizine-5-carbonitrile
CID 2470254
(4aS,5S)-5-(4-chlorobenzoyl)-1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5-carbonitrile
CID 8834702
N-cyclopropyl-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]thiophene-2-carboxamide
CID 42876647
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]thiophene-2-carboxamide
CID 6880016
[4-(benzenesulfonyl)-3-methyl-1-phenylpyrazol-5-yl] thiophene-2-carboxylate
CID 3243013
3,7-dimethyl-1-phenyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridine-5-carboxylic acid
CID 82027269
1-[4-(2,5-dimethylpyrrol-1-yl)-3-methyl-1-phenylpyrazol-5-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 22581091
[2-(4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 87052242
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of (5R,5aR)-3-methyl-1-phenyl-5-(thiophene-2-carbonyl)-4,5a,6,7,8,9-hexahydropyrazolo[4,5-c]quinolizine-5-carbonitrile?
The IUPAC name of (5R,5aR)-3-methyl-1-phenyl-5-(thiophene-2-carbonyl)-4,5a,6,7,8,9-hexahydropyrazolo[4,5-c]quinolizine-5-carbonitrile (CID 98301237) is (5R,5aR)-3-methyl-1-phenyl-5-(thiophene-2-carbonyl)-4,5a,6,7,8,9-hexahydropyrazolo[4,5-c]quinolizine-5-carbonitrile.
What is the SMILES notation for (5R,5aR)-3-methyl-1-phenyl-5-(thiophene-2-carbonyl)-4,5a,6,7,8,9-hexahydropyrazolo[4,5-c]quinolizine-5-carbonitrile?
The canonical SMILES for (5R,5aR)-3-methyl-1-phenyl-5-(thiophene-2-carbonyl)-4,5a,6,7,8,9-hexahydropyrazolo[4,5-c]quinolizine-5-carbonitrile is Cc1nn(-c2ccccc2)c2c1C[C@@](C#N)(C(=O)c1cccs1)[C@H]1CCCCN21.
What is the InChIKey of (5R,5aR)-3-methyl-1-phenyl-5-(thiophene-2-carbonyl)-4,5a,6,7,8,9-hexahydropyrazolo[4,5-c]quinolizine-5-carbonitrile?
The InChIKey is IDMGGRDKWDCZOA-OFNKIYASSA-N. The full InChI is InChI=1S/C23H22N4OS/c1-16-18-14-23(15-24,21(28)19-10-7-13-29-19)20-11-5-6-12-26(20)22(18)27(25-16)17-8-3-2-4-9-17/h2-4,7-10,13,20H,5-6,11-12,14H2,1H3/t20-,23+/m1/s1.
What are the key properties of (5R,5aR)-3-methyl-1-phenyl-5-(thiophene-2-carbonyl)-4,5a,6,7,8,9-hexahydropyrazolo[4,5-c]quinolizine-5-carbonitrile?
(5R,5aR)-3-methyl-1-phenyl-5-(thiophene-2-carbonyl)-4,5a,6,7,8,9-hexahydropyrazolo[4,5-c]quinolizine-5-carbonitrile has a molecular weight of 402.52 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,5aR)-3-methyl-1-phenyl-5-(thiophene-2-carbonyl)-4,5a,6,7,8,9-hexahydropyrazolo[4,5-c]quinolizine-5-carbonitrile is sourced from PubChem (CID 98301237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).