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

C23H28N6O — CID 136952464

IUPAC6-[(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
SMILESCc1cc(-c2n[nH]c3cc4c(cc23)CN([C@@H]2CN(C)C[C@H]2C(C)C)C(=O)N4)ccn1
InChIInChI=1S/C23H28N6O/c1-13(2)18-11-28(4)12-21(18)29-10-16-8-17-20(9-19(16)25-23(29)30)26-27-22(17)15-5-6-24-14(3)7-15/h5-9,13,18,21H,10-12H2,1-4H3,(H,25,30)(H,26,27)/t18-,21+/m0/s1
InChIKeyLWIQXMBMSCEQAY-GHTZIAJQSA-N
MW404.52 g/mol
LogP3.87
Rot. Bonds3

About 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

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 (PubChem CID 136952464) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID136952464
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Name6-[(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
SMILESCc1cc(-c2n[nH]c3cc4c(cc23)CN([C@@H]2CN(C)C[C@H]2C(C)C)C(=O)N4)ccn1
InChIInChI=1S/C23H28N6O/c1-13(2)18-11-28(4)12-21(18)29-10-16-8-17-20(9-19(16)25-23(29)30)26-27-22(17)15-5-6-24-14(3)7-15/h5-9,13,18,21H,10-12H2,1-4H3,(H,25,30)(H,26,27)/t18-,21+/m0/s1
InChIKeyLWIQXMBMSCEQAY-GHTZIAJQSA-N
XLogP3.87
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2n[nH]c3cc4c(cc23)CN([C@@H]2CN(C)C[C@H]2C(C)C)C(=O)N4)ccn1.
What is the InChIKey of 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?
The InChIKey is LWIQXMBMSCEQAY-GHTZIAJQSA-N. The full InChI is InChI=1S/C23H28N6O/c1-13(2)18-11-28(4)12-21(18)29-10-16-8-17-20(9-19(16)25-23(29)30)26-27-22(17)15-5-6-24-14(3)7-15/h5-9,13,18,21H,10-12H2,1-4H3,(H,25,30)(H,26,27)/t18-,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 404.52 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136952464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).