(4aR,6R,7aR)-6-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one

C16H25N3OS — CID 135096513

IUPAC(4aR,6R,7aR)-6-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one
SMILESCc1nc(CN(C)[C@@H]2C[C@@H]3CC(=O)N(C)C[C@@H]3C2)sc1C
InChIInChI=1S/C16H25N3OS/c1-10-11(2)21-15(17-10)9-18(3)14-5-12-7-16(20)19(4)8-13(12)6-14/h12-14H,5-9H2,1-4H3/t12-,13+,14-/m1/s1
InChIKeyBKDSTDDPNPRVHE-HZSPNIEDSA-N
MW307.46 g/mol
LogP2.45
Rot. Bonds3

About (4aR,6R,7aR)-6-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one

(4aR,6R,7aR)-6-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one (PubChem CID 135096513) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is (4aR,6R,7aR)-6-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one.

Molecular Properties

Compound Name(4aR,6R,7aR)-6-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one
PubChem CID135096513
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name(4aR,6R,7aR)-6-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one
SMILESCc1nc(CN(C)[C@@H]2C[C@@H]3CC(=O)N(C)C[C@@H]3C2)sc1C
InChIInChI=1S/C16H25N3OS/c1-10-11(2)21-15(17-10)9-18(3)14-5-12-7-16(20)19(4)8-13(12)6-14/h12-14H,5-9H2,1-4H3/t12-,13+,14-/m1/s1
InChIKeyBKDSTDDPNPRVHE-HZSPNIEDSA-N
XLogP2.45
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,6R,7aR)-6-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7aR)-6-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one?
The IUPAC name of (4aR,6R,7aR)-6-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one (CID 135096513) is (4aR,6R,7aR)-6-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one.
What is the SMILES notation for (4aR,6R,7aR)-6-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one?
The canonical SMILES for (4aR,6R,7aR)-6-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one is Cc1nc(CN(C)[C@@H]2C[C@@H]3CC(=O)N(C)C[C@@H]3C2)sc1C.
What is the InChIKey of (4aR,6R,7aR)-6-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one?
The InChIKey is BKDSTDDPNPRVHE-HZSPNIEDSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-10-11(2)21-15(17-10)9-18(3)14-5-12-7-16(20)19(4)8-13(12)6-14/h12-14H,5-9H2,1-4H3/t12-,13+,14-/m1/s1.
What are the key properties of (4aR,6R,7aR)-6-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one?
(4aR,6R,7aR)-6-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one has a molecular weight of 307.46 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,7aR)-6-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one is sourced from PubChem (CID 135096513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).