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

C25H30N6O2 — CID 139520349

IUPAC6-[(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
SMILESCc1cc(-c2n[nH]c3cc4c(cc23)CN([C@@H]2CN(C3CCOCC3)C[C@H]2C)C(=O)N4)ccn1
InChIInChI=1S/C25H30N6O2/c1-15-12-30(19-4-7-33-8-5-19)14-23(15)31-13-18-10-20-22(11-21(18)27-25(31)32)28-29-24(20)17-3-6-26-16(2)9-17/h3,6,9-11,15,19,23H,4-5,7-8,12-14H2,1-2H3,(H,27,32)(H,28,29)/t15-,23-/m1/s1
InChIKeyATUNNWFLJWEYMN-IQMFZBJNSA-N
MW446.56 g/mol
LogP3.78
Rot. Bonds3

About 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

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 (PubChem CID 139520349) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID139520349
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name6-[(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
SMILESCc1cc(-c2n[nH]c3cc4c(cc23)CN([C@@H]2CN(C3CCOCC3)C[C@H]2C)C(=O)N4)ccn1
InChIInChI=1S/C25H30N6O2/c1-15-12-30(19-4-7-33-8-5-19)14-23(15)31-13-18-10-20-22(11-21(18)27-25(31)32)28-29-24(20)17-3-6-26-16(2)9-17/h3,6,9-11,15,19,23H,4-5,7-8,12-14H2,1-2H3,(H,27,32)(H,28,29)/t15-,23-/m1/s1
InChIKeyATUNNWFLJWEYMN-IQMFZBJNSA-N
XLogP3.78
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2n[nH]c3cc4c(cc23)CN([C@@H]2CN(C3CCOCC3)C[C@H]2C)C(=O)N4)ccn1.
What is the InChIKey of 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?
The InChIKey is ATUNNWFLJWEYMN-IQMFZBJNSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-15-12-30(19-4-7-33-8-5-19)14-23(15)31-13-18-10-20-22(11-21(18)27-25(31)32)28-29-24(20)17-3-6-26-16(2)9-17/h3,6,9-11,15,19,23H,4-5,7-8,12-14H2,1-2H3,(H,27,32)(H,28,29)/t15-,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 446.56 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139520349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).