6-[(3R)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one

C25H31ClN6O — CID 138374488

IUPAC6-[(3R)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one
SMILESCc1cc(C2NNC3CC4NC(=O)N([C@@H]5CCN(c6cccc(Cl)c6)C5)CC4CC32)ccn1
InChIInChI=1S/C25H31ClN6O/c1-15-9-16(5-7-27-15)24-21-10-17-13-32(25(33)28-22(17)12-23(21)29-30-24)20-6-8-31(14-20)19-4-2-3-18(26)11-19/h2-5,7,9,11,17,20-24,29-30H,6,8,10,12-14H2,1H3,(H,28,33)/t17?,20-,21?,22?,23?,24?/m1/s1
InChIKeyJFDGCJCBEDEMKE-HNALIHKLSA-N
MW467.02 g/mol
LogP3.26
Rot. Bonds3

About 6-[(3R)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one

6-[(3R)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one (PubChem CID 138374488) has the molecular formula C25H31ClN6O and a molecular weight of 467.02 g/mol. Its IUPAC name is 6-[(3R)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one.

Molecular Properties

Compound Name6-[(3R)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one
PubChem CID138374488
Molecular FormulaC25H31ClN6O
Molecular Weight467.02 g/mol
Exact Mass466.22
IUPAC Name6-[(3R)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one
SMILESCc1cc(C2NNC3CC4NC(=O)N([C@@H]5CCN(c6cccc(Cl)c6)C5)CC4CC32)ccn1
InChIInChI=1S/C25H31ClN6O/c1-15-9-16(5-7-27-15)24-21-10-17-13-32(25(33)28-22(17)12-23(21)29-30-24)20-6-8-31(14-20)19-4-2-3-18(26)11-19/h2-5,7,9,11,17,20-24,29-30H,6,8,10,12-14H2,1H3,(H,28,33)/t17?,20-,21?,22?,23?,24?/m1/s1
InChIKeyJFDGCJCBEDEMKE-HNALIHKLSA-N
XLogP3.26
TPSA72.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.02
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-[(3R)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one with MolForge

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Related Compounds

6-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one
CID 138374431
6-benzyl-3-(2,6-dimethyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one
CID 138374478
6-[2-(3-chlorophenyl)ethyl]-3-(2-methoxypyrimidin-5-yl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one
CID 138374382
6-[(3-chlorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-1,2,3,3a,4,4a,5,7,9,9a,10,10a-dodecahydro-[1,4]diazepino[6,5-f]indazol-8-one
CID 138374393
(3S)-1-(3-chlorophenyl)-N-(1H-imidazol-2-ylmethyl)pyrrolidin-3-amine
CID 96564403
N-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970741
3-(4-bromophenyl)-1-(3-chlorophenyl)pyrrolidine
CID 84610999
[3-(3-chlorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-(2-chloro-4-pyridinyl)methanone
CID 75259806
6-[(4-fluorophenyl)methyl]-3-(2-methoxypyrimidin-5-yl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one
CID 138374371
2-methyl-4-(3-pyrazol-1-ylpyrrolidin-1-yl)pyridine
CID 126946437
6-(1-phenylethyl)-3-pyridin-4-yl-1,2,3,3a,4,4a,5,6,8,8a,9,9a-dodecahydropyrazolo[4,3-g]quinolin-7-one
CID 138374530
N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970718

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one?
The IUPAC name of 6-[(3R)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one (CID 138374488) is 6-[(3R)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one.
What is the SMILES notation for 6-[(3R)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one?
The canonical SMILES for 6-[(3R)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one is Cc1cc(C2NNC3CC4NC(=O)N([C@@H]5CCN(c6cccc(Cl)c6)C5)CC4CC32)ccn1.
What is the InChIKey of 6-[(3R)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one?
The InChIKey is JFDGCJCBEDEMKE-HNALIHKLSA-N. The full InChI is InChI=1S/C25H31ClN6O/c1-15-9-16(5-7-27-15)24-21-10-17-13-32(25(33)28-22(17)12-23(21)29-30-24)20-6-8-31(14-20)19-4-2-3-18(26)11-19/h2-5,7,9,11,17,20-24,29-30H,6,8,10,12-14H2,1H3,(H,28,33)/t17?,20-,21?,22?,23?,24?/m1/s1.
What are the key properties of 6-[(3R)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one?
6-[(3R)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one has a molecular weight of 467.02 g/mol, XLogP of 3.26, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,4a,5,8,8a,9,9a-decahydro-1H-pyrazolo[4,3-g]quinazolin-7-one is sourced from PubChem (CID 138374488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).