N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-2-(2,3-dimethylphenoxy)-N,2-dimethylpropanamide

C21H30N2O3 — CID 135090320

IUPACN-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-2-(2,3-dimethylphenoxy)-N,2-dimethylpropanamide
SMILESCc1cccc(OC(C)(C)C(=O)N(C)[C@H]2C[C@H]3CNC(=O)C[C@H]3C2)c1C
InChIInChI=1S/C21H30N2O3/c1-13-7-6-8-18(14(13)2)26-21(3,4)20(25)23(5)17-9-15-11-19(24)22-12-16(15)10-17/h6-8,15-17H,9-12H2,1-5H3,(H,22,24)/t15-,16+,17-/m1/s1
InChIKeyDFAGNNSJDUPIJD-IXDOHACOSA-N
MW358.48 g/mol
LogP2.83
Rot. Bonds4

About N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-2-(2,3-dimethylphenoxy)-N,2-dimethylpropanamide

N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-2-(2,3-dimethylphenoxy)-N,2-dimethylpropanamide (PubChem CID 135090320) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-2-(2,3-dimethylphenoxy)-N,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-2-(2,3-dimethylphenoxy)-N,2-dimethylpropanamide
PubChem CID135090320
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC NameN-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-2-(2,3-dimethylphenoxy)-N,2-dimethylpropanamide
SMILESCc1cccc(OC(C)(C)C(=O)N(C)[C@H]2C[C@H]3CNC(=O)C[C@H]3C2)c1C
InChIInChI=1S/C21H30N2O3/c1-13-7-6-8-18(14(13)2)26-21(3,4)20(25)23(5)17-9-15-11-19(24)22-12-16(15)10-17/h6-8,15-17H,9-12H2,1-5H3,(H,22,24)/t15-,16+,17-/m1/s1
InChIKeyDFAGNNSJDUPIJD-IXDOHACOSA-N
XLogP2.83
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-2-(2,3-dimethylphenoxy)-N,2-dimethylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-2-(2,3-dimethylphenoxy)-N,2-dimethylpropanamide?
The IUPAC name of N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-2-(2,3-dimethylphenoxy)-N,2-dimethylpropanamide (CID 135090320) is N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-2-(2,3-dimethylphenoxy)-N,2-dimethylpropanamide.
What is the SMILES notation for N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-2-(2,3-dimethylphenoxy)-N,2-dimethylpropanamide?
The canonical SMILES for N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-2-(2,3-dimethylphenoxy)-N,2-dimethylpropanamide is Cc1cccc(OC(C)(C)C(=O)N(C)[C@H]2C[C@H]3CNC(=O)C[C@H]3C2)c1C.
What is the InChIKey of N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-2-(2,3-dimethylphenoxy)-N,2-dimethylpropanamide?
The InChIKey is DFAGNNSJDUPIJD-IXDOHACOSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-13-7-6-8-18(14(13)2)26-21(3,4)20(25)23(5)17-9-15-11-19(24)22-12-16(15)10-17/h6-8,15-17H,9-12H2,1-5H3,(H,22,24)/t15-,16+,17-/m1/s1.
What are the key properties of N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-2-(2,3-dimethylphenoxy)-N,2-dimethylpropanamide?
N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-2-(2,3-dimethylphenoxy)-N,2-dimethylpropanamide has a molecular weight of 358.48 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-2-(2,3-dimethylphenoxy)-N,2-dimethylpropanamide is sourced from PubChem (CID 135090320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).