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

C23H29N5O — CID 138374478

IUPAC6-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
SMILESCc1cc(C2NNC3CC4NC(=O)N(Cc5ccccc5)CC4CC32)cc(C)n1
InChIInChI=1S/C23H29N5O/c1-14-8-17(9-15(2)24-14)22-19-10-18-13-28(12-16-6-4-3-5-7-16)23(29)25-20(18)11-21(19)26-27-22/h3-9,18-22,26-27H,10-13H2,1-2H3,(H,25,29)
InChIKeyDLRSEXAFQNALMM-UHFFFAOYSA-N
MW391.52 g/mol
LogP2.84
Rot. Bonds3

About 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

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 (PubChem CID 138374478) has the molecular formula C23H29N5O and a molecular weight of 391.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID138374478
Molecular FormulaC23H29N5O
Molecular Weight391.52 g/mol
Exact Mass391.24
IUPAC Name6-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
SMILESCc1cc(C2NNC3CC4NC(=O)N(Cc5ccccc5)CC4CC32)cc(C)n1
InChIInChI=1S/C23H29N5O/c1-14-8-17(9-15(2)24-14)22-19-10-18-13-28(12-16-6-4-3-5-7-16)23(29)25-20(18)11-21(19)26-27-22/h3-9,18-22,26-27H,10-13H2,1-2H3,(H,25,29)
InChIKeyDLRSEXAFQNALMM-UHFFFAOYSA-N
XLogP2.84
TPSA69.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C2NNC3CC4NC(=O)N(Cc5ccccc5)CC4CC32)cc(C)n1.
What is the InChIKey of 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?
The InChIKey is DLRSEXAFQNALMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O/c1-14-8-17(9-15(2)24-14)22-19-10-18-13-28(12-16-6-4-3-5-7-16)23(29)25-20(18)11-21(19)26-27-22/h3-9,18-22,26-27H,10-13H2,1-2H3,(H,25,29).
What are the key properties of 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?
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 has a molecular weight of 391.52 g/mol, XLogP of 2.84, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138374478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).