(6aS,9aR)-2-methyl-8-(2-methylpropanoyl)-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one

C15H21N3O2 — CID 136816511

IUPAC(6aS,9aR)-2-methyl-8-(2-methylpropanoyl)-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CC[C@@H]1CN(C(=O)C(C)C)C[C@H]21
InChIInChI=1S/C15H21N3O2/c1-8(2)15(20)18-6-10-4-5-11-13(12(10)7-18)16-9(3)17-14(11)19/h8,10,12H,4-7H2,1-3H3,(H,16,17,19)/t10-,12+/m1/s1
InChIKeyOBLLUWGFTFABMX-PWSUYJOCSA-N
MW275.35 g/mol
LogP1.22
Rot. Bonds1

About (6aS,9aR)-2-methyl-8-(2-methylpropanoyl)-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one

(6aS,9aR)-2-methyl-8-(2-methylpropanoyl)-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one (PubChem CID 136816511) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is (6aS,9aR)-2-methyl-8-(2-methylpropanoyl)-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one.

Molecular Properties

Compound Name(6aS,9aR)-2-methyl-8-(2-methylpropanoyl)-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one
PubChem CID136816511
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name(6aS,9aR)-2-methyl-8-(2-methylpropanoyl)-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CC[C@@H]1CN(C(=O)C(C)C)C[C@H]21
InChIInChI=1S/C15H21N3O2/c1-8(2)15(20)18-6-10-4-5-11-13(12(10)7-18)16-9(3)17-14(11)19/h8,10,12H,4-7H2,1-3H3,(H,16,17,19)/t10-,12+/m1/s1
InChIKeyOBLLUWGFTFABMX-PWSUYJOCSA-N
XLogP1.22
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6aS,9aR)-2-methyl-8-(2-methylpropanoyl)-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6aS,9aR)-2-methyl-8-(2-methylpropanoyl)-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one?
The IUPAC name of (6aS,9aR)-2-methyl-8-(2-methylpropanoyl)-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one (CID 136816511) is (6aS,9aR)-2-methyl-8-(2-methylpropanoyl)-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one.
What is the SMILES notation for (6aS,9aR)-2-methyl-8-(2-methylpropanoyl)-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one?
The canonical SMILES for (6aS,9aR)-2-methyl-8-(2-methylpropanoyl)-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one is Cc1nc2c(c(=O)[nH]1)CC[C@@H]1CN(C(=O)C(C)C)C[C@H]21.
What is the InChIKey of (6aS,9aR)-2-methyl-8-(2-methylpropanoyl)-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one?
The InChIKey is OBLLUWGFTFABMX-PWSUYJOCSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-8(2)15(20)18-6-10-4-5-11-13(12(10)7-18)16-9(3)17-14(11)19/h8,10,12H,4-7H2,1-3H3,(H,16,17,19)/t10-,12+/m1/s1.
What are the key properties of (6aS,9aR)-2-methyl-8-(2-methylpropanoyl)-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one?
(6aS,9aR)-2-methyl-8-(2-methylpropanoyl)-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one has a molecular weight of 275.35 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,9aR)-2-methyl-8-(2-methylpropanoyl)-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one is sourced from PubChem (CID 136816511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).