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

C17H25N3O2 — CID 135119950

IUPAC(4aR,6R,7aR)-6-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one
SMILESCN1C[C@@H]2C[C@H](N(C)Cc3cc(C4CC4)on3)C[C@@H]2CC1=O
InChIInChI=1S/C17H25N3O2/c1-19(10-14-8-16(22-18-14)11-3-4-11)15-5-12-7-17(21)20(2)9-13(12)6-15/h8,11-13,15H,3-7,9-10H2,1-2H3/t12-,13+,15-/m1/s1
InChIKeyHLWOQAKQGONDLW-VNHYZAJKSA-N
MW303.41 g/mol
LogP2.24
Rot. Bonds4

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

(4aR,6R,7aR)-6-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one (PubChem CID 135119950) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is (4aR,6R,7aR)-6-[(5-cyclopropyl-1,2-oxazol-3-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-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one
PubChem CID135119950
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name(4aR,6R,7aR)-6-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one
SMILESCN1C[C@@H]2C[C@H](N(C)Cc3cc(C4CC4)on3)C[C@@H]2CC1=O
InChIInChI=1S/C17H25N3O2/c1-19(10-14-8-16(22-18-14)11-3-4-11)15-5-12-7-17(21)20(2)9-13(12)6-15/h8,11-13,15H,3-7,9-10H2,1-2H3/t12-,13+,15-/m1/s1
InChIKeyHLWOQAKQGONDLW-VNHYZAJKSA-N
XLogP2.24
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,6R,7aR)-6-[(5-cyclopropyl-1,2-oxazol-3-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-[(5-cyclopropyl-1,2-oxazol-3-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-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one (CID 135119950) is (4aR,6R,7aR)-6-[(5-cyclopropyl-1,2-oxazol-3-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-[(5-cyclopropyl-1,2-oxazol-3-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-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one is CN1C[C@@H]2C[C@H](N(C)Cc3cc(C4CC4)on3)C[C@@H]2CC1=O.
What is the InChIKey of (4aR,6R,7aR)-6-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one?
The InChIKey is HLWOQAKQGONDLW-VNHYZAJKSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-19(10-14-8-16(22-18-14)11-3-4-11)15-5-12-7-17(21)20(2)9-13(12)6-15/h8,11-13,15H,3-7,9-10H2,1-2H3/t12-,13+,15-/m1/s1.
What are the key properties of (4aR,6R,7aR)-6-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one?
(4aR,6R,7aR)-6-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one has a molecular weight of 303.41 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,7aR)-6-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one is sourced from PubChem (CID 135119950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).