6-[(3S)-1-cyclopropylpyrrolidin-3-yl]-3-(2,6-dimethyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one

C23H26N6O — CID 137300921

IUPAC6-[(3S)-1-cyclopropylpyrrolidin-3-yl]-3-(2,6-dimethyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESCc1cc(-c2n[nH]c3cc4c(cc23)CN([C@H]2CCN(C3CC3)C2)C(=O)N4)cc(C)n1
InChIInChI=1S/C23H26N6O/c1-13-7-15(8-14(2)24-13)22-19-9-16-11-29(18-5-6-28(12-18)17-3-4-17)23(30)25-20(16)10-21(19)26-27-22/h7-10,17-18H,3-6,11-12H2,1-2H3,(H,25,30)(H,26,27)/t18-/m0/s1
InChIKeyGEPAHCDKUWNWHU-SFHVURJKSA-N
MW402.50 g/mol
LogP3.83
Rot. Bonds3

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

6-[(3S)-1-cyclopropylpyrrolidin-3-yl]-3-(2,6-dimethyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (PubChem CID 137300921) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is 6-[(3S)-1-cyclopropylpyrrolidin-3-yl]-3-(2,6-dimethyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.

Molecular Properties

Compound Name6-[(3S)-1-cyclopropylpyrrolidin-3-yl]-3-(2,6-dimethyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
PubChem CID137300921
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name6-[(3S)-1-cyclopropylpyrrolidin-3-yl]-3-(2,6-dimethyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESCc1cc(-c2n[nH]c3cc4c(cc23)CN([C@H]2CCN(C3CC3)C2)C(=O)N4)cc(C)n1
InChIInChI=1S/C23H26N6O/c1-13-7-15(8-14(2)24-13)22-19-9-16-11-29(18-5-6-28(12-18)17-3-4-17)23(30)25-20(16)10-21(19)26-27-22/h7-10,17-18H,3-6,11-12H2,1-2H3,(H,25,30)(H,26,27)/t18-/m0/s1
InChIKeyGEPAHCDKUWNWHU-SFHVURJKSA-N
XLogP3.83
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-1-cyclopropylpyrrolidin-3-yl]-3-(2,6-dimethyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The IUPAC name of 6-[(3S)-1-cyclopropylpyrrolidin-3-yl]-3-(2,6-dimethyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (CID 137300921) is 6-[(3S)-1-cyclopropylpyrrolidin-3-yl]-3-(2,6-dimethyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.
What is the SMILES notation for 6-[(3S)-1-cyclopropylpyrrolidin-3-yl]-3-(2,6-dimethyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The canonical SMILES for 6-[(3S)-1-cyclopropylpyrrolidin-3-yl]-3-(2,6-dimethyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is Cc1cc(-c2n[nH]c3cc4c(cc23)CN([C@H]2CCN(C3CC3)C2)C(=O)N4)cc(C)n1.
What is the InChIKey of 6-[(3S)-1-cyclopropylpyrrolidin-3-yl]-3-(2,6-dimethyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The InChIKey is GEPAHCDKUWNWHU-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26N6O/c1-13-7-15(8-14(2)24-13)22-19-9-16-11-29(18-5-6-28(12-18)17-3-4-17)23(30)25-20(16)10-21(19)26-27-22/h7-10,17-18H,3-6,11-12H2,1-2H3,(H,25,30)(H,26,27)/t18-/m0/s1.
What are the key properties of 6-[(3S)-1-cyclopropylpyrrolidin-3-yl]-3-(2,6-dimethyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
6-[(3S)-1-cyclopropylpyrrolidin-3-yl]-3-(2,6-dimethyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one has a molecular weight of 402.50 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-1-cyclopropylpyrrolidin-3-yl]-3-(2,6-dimethyl-4-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is sourced from PubChem (CID 137300921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).