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

C17H20N4O2S — CID 136680943

IUPAC(6aS,9aR)-8-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-methyl-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)c3sc(C)nc3C)C[C@H]21
InChIInChI=1S/C17H20N4O2S/c1-8-15(24-10(3)18-8)17(23)21-6-11-4-5-12-14(13(11)7-21)19-9(2)20-16(12)22/h11,13H,4-7H2,1-3H3,(H,19,20,22)/t11-,13+/m1/s1
InChIKeyOVDBJZOKWSJOAZ-YPMHNXCESA-N
MW344.44 g/mol
LogP1.95
Rot. Bonds1

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

(6aS,9aR)-8-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one (PubChem CID 136680943) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is (6aS,9aR)-8-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one.

Molecular Properties

Compound Name(6aS,9aR)-8-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one
PubChem CID136680943
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name(6aS,9aR)-8-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-methyl-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)c3sc(C)nc3C)C[C@H]21
InChIInChI=1S/C17H20N4O2S/c1-8-15(24-10(3)18-8)17(23)21-6-11-4-5-12-14(13(11)7-21)19-9(2)20-16(12)22/h11,13H,4-7H2,1-3H3,(H,19,20,22)/t11-,13+/m1/s1
InChIKeyOVDBJZOKWSJOAZ-YPMHNXCESA-N
XLogP1.95
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

Rel-(6R,9S)-11-[(2,4-dimethyl-1,3-thiazol-5-YL)carbonyl]-2-ethyl-5,6,7,8,9,10-hexahydro-6,9-epiminocycloocta[D]pyrimidin-4(3H)-one
CID 137256823
(1S,10R)-13-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-methyl-4,6,13-triazatricyclo[8.2.1.03,8]trideca-3(8),4-dien-7-one
CID 137256772
4-[(3R)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one
CID 92597677
4-[(3S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one
CID 92597678
4-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one
CID 110217871
N-((2,4-dimethylthiazol-5-yl)methyl)-2-(5-oxo-2,3,5,6,7,8-hexahydrocyclopenta[d]thiazolo[3,2-a]pyrimidin-3-yl)acetamide
CID 121122730
N-((2,4-dimethylthiazol-5-yl)methyl)-2-(5-oxo-3,5,6,7,8,9-hexahydro-2H-thiazolo[2,3-b]quinazolin-3-yl)acetamide
CID 121122828
2-Cyclohexyl-7-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866280
2-Cyclohexyl-6-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944675
2-[(2S)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]-5-ethyl-4-methyl-1H-pyrimidin-6-one
CID 135963634
2-[(2R)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]-5-ethyl-4-methyl-1H-pyrimidin-6-one
CID 135963635
2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]-5-ethyl-4-methyl-1H-pyrimidin-6-one
CID 136253666

Frequently Asked Questions

What is the IUPAC name of (6aS,9aR)-8-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one?
The IUPAC name of (6aS,9aR)-8-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one (CID 136680943) is (6aS,9aR)-8-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one.
What is the SMILES notation for (6aS,9aR)-8-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one?
The canonical SMILES for (6aS,9aR)-8-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-methyl-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)c3sc(C)nc3C)C[C@H]21.
What is the InChIKey of (6aS,9aR)-8-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one?
The InChIKey is OVDBJZOKWSJOAZ-YPMHNXCESA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-8-15(24-10(3)18-8)17(23)21-6-11-4-5-12-14(13(11)7-21)19-9(2)20-16(12)22/h11,13H,4-7H2,1-3H3,(H,19,20,22)/t11-,13+/m1/s1.
What are the key properties of (6aS,9aR)-8-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one?
(6aS,9aR)-8-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one has a molecular weight of 344.44 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,9aR)-8-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-methyl-5,6,6a,7,9,9a-hexahydro-3H-pyrrolo[3,4-h]quinazolin-4-one is sourced from PubChem (CID 136680943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).