6-[(3S,4R)-1-(2-hydroxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one

C27H28N6O2 — CID 136952439

IUPAC6-[(3S,4R)-1-(2-hydroxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESCc1cc(-c2n[nH]c3cc4c(cc23)CN([C@@H]2CN(CCO)C[C@H]2c2ccccc2)C(=O)N4)ccn1
InChIInChI=1S/C27H28N6O2/c1-17-11-19(7-8-28-17)26-21-12-20-14-33(27(35)29-23(20)13-24(21)30-31-26)25-16-32(9-10-34)15-22(25)18-5-3-2-4-6-18/h2-8,11-13,22,25,34H,9-10,14-16H2,1H3,(H,29,35)(H,30,31)/t22-,25+/m0/s1
InChIKeyMGXVZDKRXGZJFF-WIOPSUGQSA-N
MW468.56 g/mol
LogP3.74
Rot. Bonds5

About 6-[(3S,4R)-1-(2-hydroxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one

6-[(3S,4R)-1-(2-hydroxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (PubChem CID 136952439) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 6-[(3S,4R)-1-(2-hydroxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.

Molecular Properties

Compound Name6-[(3S,4R)-1-(2-hydroxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
PubChem CID136952439
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Name6-[(3S,4R)-1-(2-hydroxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESCc1cc(-c2n[nH]c3cc4c(cc23)CN([C@@H]2CN(CCO)C[C@H]2c2ccccc2)C(=O)N4)ccn1
InChIInChI=1S/C27H28N6O2/c1-17-11-19(7-8-28-17)26-21-12-20-14-33(27(35)29-23(20)13-24(21)30-31-26)25-16-32(9-10-34)15-22(25)18-5-3-2-4-6-18/h2-8,11-13,22,25,34H,9-10,14-16H2,1H3,(H,29,35)(H,30,31)/t22-,25+/m0/s1
InChIKeyMGXVZDKRXGZJFF-WIOPSUGQSA-N
XLogP3.74
TPSA97.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-[(3S,4R)-1-(2-hydroxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one with MolForge

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Related Compounds

3-(2-methyl-4-pyridinyl)-6-(4-phenyl-1-propan-2-ylpyrrolidin-3-yl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137062243
3-(2-methyl-4-pyridinyl)-6-[1-(2-phenylethyl)azetidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137101373
6-(1-ethyl-4-methylpyrrolidin-3-yl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137155380
6-[(3S,4R)-1-cyclopropyl-4-phenylpyrrolidin-3-yl]-3-(2,6-dimethyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137101194
3-(2-methyl-4-pyridinyl)-6-[4-methyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137170196
6-[(3S,4R)-1-methyl-4-propan-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 136952464
6-[(3S,4R)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyridin-3-yl-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137221608
6-[(3S)-1-benzyl-5,5-difluoropiperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137101382
6-[3-(benzylamino)cyclohexyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 138374524
6-(4,4-difluorocyclohexyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 137101259
6-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 144825271
6-[(3S,4R)-4-methyl-1-(oxan-4-yl)pyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
CID 139520349

Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4R)-1-(2-hydroxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The IUPAC name of 6-[(3S,4R)-1-(2-hydroxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (CID 136952439) is 6-[(3S,4R)-1-(2-hydroxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.
What is the SMILES notation for 6-[(3S,4R)-1-(2-hydroxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The canonical SMILES for 6-[(3S,4R)-1-(2-hydroxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is Cc1cc(-c2n[nH]c3cc4c(cc23)CN([C@@H]2CN(CCO)C[C@H]2c2ccccc2)C(=O)N4)ccn1.
What is the InChIKey of 6-[(3S,4R)-1-(2-hydroxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The InChIKey is MGXVZDKRXGZJFF-WIOPSUGQSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-17-11-19(7-8-28-17)26-21-12-20-14-33(27(35)29-23(20)13-24(21)30-31-26)25-16-32(9-10-34)15-22(25)18-5-3-2-4-6-18/h2-8,11-13,22,25,34H,9-10,14-16H2,1H3,(H,29,35)(H,30,31)/t22-,25+/m0/s1.
What are the key properties of 6-[(3S,4R)-1-(2-hydroxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
6-[(3S,4R)-1-(2-hydroxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one has a molecular weight of 468.56 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4R)-1-(2-hydroxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is sourced from PubChem (CID 136952439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).