(6aS,9aR)-2-methyl-8-(4-methyl-1,3-thiazole-5-carbonyl)-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one

C16H18N4O2S — CID 136680981

IUPAC(6aS,9aR)-2-methyl-8-(4-methyl-1,3-thiazole-5-carbonyl)-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)c3scnc3C)C[C@H]21
InChIInChI=1S/C16H18N4O2S/c1-8-14(23-7-17-8)16(22)20-5-10-3-4-11-13(12(10)6-20)18-9(2)19-15(11)21/h7,10,12H,3-6H2,1-2H3,(H,18,19,21)/t10-,12+/m1/s1
InChIKeyVYSJHSUXQDFSPG-PWSUYJOCSA-N
MW330.41 g/mol
LogP1.65
Rot. Bonds1

About (6aS,9aR)-2-methyl-8-(4-methyl-1,3-thiazole-5-carbonyl)-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one

(6aS,9aR)-2-methyl-8-(4-methyl-1,3-thiazole-5-carbonyl)-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one (PubChem CID 136680981) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is (6aS,9aR)-2-methyl-8-(4-methyl-1,3-thiazole-5-carbonyl)-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one.

Molecular Properties

Compound Name(6aS,9aR)-2-methyl-8-(4-methyl-1,3-thiazole-5-carbonyl)-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one
PubChem CID136680981
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name(6aS,9aR)-2-methyl-8-(4-methyl-1,3-thiazole-5-carbonyl)-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)c3scnc3C)C[C@H]21
InChIInChI=1S/C16H18N4O2S/c1-8-14(23-7-17-8)16(22)20-5-10-3-4-11-13(12(10)6-20)18-9(2)19-15(11)21/h7,10,12H,3-6H2,1-2H3,(H,18,19,21)/t10-,12+/m1/s1
InChIKeyVYSJHSUXQDFSPG-PWSUYJOCSA-N
XLogP1.65
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6aS,9aR)-2-methyl-8-(4-methyl-1,3-thiazole-5-carbonyl)-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aS,9aR)-2-methyl-8-(4-methyl-1,3-thiazole-5-carbonyl)-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one?
The IUPAC name of (6aS,9aR)-2-methyl-8-(4-methyl-1,3-thiazole-5-carbonyl)-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one (CID 136680981) is (6aS,9aR)-2-methyl-8-(4-methyl-1,3-thiazole-5-carbonyl)-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-(4-methyl-1,3-thiazole-5-carbonyl)-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one?
The canonical SMILES for (6aS,9aR)-2-methyl-8-(4-methyl-1,3-thiazole-5-carbonyl)-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)c3scnc3C)C[C@H]21.
What is the InChIKey of (6aS,9aR)-2-methyl-8-(4-methyl-1,3-thiazole-5-carbonyl)-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one?
The InChIKey is VYSJHSUXQDFSPG-PWSUYJOCSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-8-14(23-7-17-8)16(22)20-5-10-3-4-11-13(12(10)6-20)18-9(2)19-15(11)21/h7,10,12H,3-6H2,1-2H3,(H,18,19,21)/t10-,12+/m1/s1.
What are the key properties of (6aS,9aR)-2-methyl-8-(4-methyl-1,3-thiazole-5-carbonyl)-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one?
(6aS,9aR)-2-methyl-8-(4-methyl-1,3-thiazole-5-carbonyl)-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one has a molecular weight of 330.41 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,9aR)-2-methyl-8-(4-methyl-1,3-thiazole-5-carbonyl)-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one is sourced from PubChem (CID 136680981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).