(4aR,6R,7aR)-6-[methyl-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one

C18H22N4O2 — CID 135103862

IUPAC(4aR,6R,7aR)-6-[methyl-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one
SMILESCN(Cc1cc(-c2cccnc2)no1)[C@H]1C[C@H]2CNC(=O)C[C@H]2C1
InChIInChI=1S/C18H22N4O2/c1-22(15-5-13-7-18(23)20-10-14(13)6-15)11-16-8-17(21-24-16)12-3-2-4-19-9-12/h2-4,8-9,13-15H,5-7,10-11H2,1H3,(H,20,23)/t13-,14+,15-/m1/s1
InChIKeyTZGYHNRRJOHQGW-QLFBSQMISA-N
MW326.40 g/mol
LogP2.08
Rot. Bonds4

About (4aR,6R,7aR)-6-[methyl-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one

(4aR,6R,7aR)-6-[methyl-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one (PubChem CID 135103862) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is (4aR,6R,7aR)-6-[methyl-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one.

Molecular Properties

Compound Name(4aR,6R,7aR)-6-[methyl-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one
PubChem CID135103862
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name(4aR,6R,7aR)-6-[methyl-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one
SMILESCN(Cc1cc(-c2cccnc2)no1)[C@H]1C[C@H]2CNC(=O)C[C@H]2C1
InChIInChI=1S/C18H22N4O2/c1-22(15-5-13-7-18(23)20-10-14(13)6-15)11-16-8-17(21-24-16)12-3-2-4-19-9-12/h2-4,8-9,13-15H,5-7,10-11H2,1H3,(H,20,23)/t13-,14+,15-/m1/s1
InChIKeyTZGYHNRRJOHQGW-QLFBSQMISA-N
XLogP2.08
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,6R,7aR)-6-[methyl-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-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 (4aR,6R,7aR)-6-[methyl-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one?
The IUPAC name of (4aR,6R,7aR)-6-[methyl-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one (CID 135103862) is (4aR,6R,7aR)-6-[methyl-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one.
What is the SMILES notation for (4aR,6R,7aR)-6-[methyl-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one?
The canonical SMILES for (4aR,6R,7aR)-6-[methyl-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one is CN(Cc1cc(-c2cccnc2)no1)[C@H]1C[C@H]2CNC(=O)C[C@H]2C1.
What is the InChIKey of (4aR,6R,7aR)-6-[methyl-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one?
The InChIKey is TZGYHNRRJOHQGW-QLFBSQMISA-N. The full InChI is InChI=1S/C18H22N4O2/c1-22(15-5-13-7-18(23)20-10-14(13)6-15)11-16-8-17(21-24-16)12-3-2-4-19-9-12/h2-4,8-9,13-15H,5-7,10-11H2,1H3,(H,20,23)/t13-,14+,15-/m1/s1.
What are the key properties of (4aR,6R,7aR)-6-[methyl-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one?
(4aR,6R,7aR)-6-[methyl-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one has a molecular weight of 326.40 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,7aR)-6-[methyl-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one is sourced from PubChem (CID 135103862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).