1-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-cyclopentylethanone

C15H26N2O — CID 155901279

IUPAC1-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-cyclopentylethanone
SMILESCN1CC[C@H]2CN(C(=O)CC3CCCC3)C[C@H]2C1
InChIInChI=1S/C15H26N2O/c1-16-7-6-13-10-17(11-14(13)9-16)15(18)8-12-4-2-3-5-12/h12-14H,2-11H2,1H3/t13-,14+/m0/s1
InChIKeyCMVRPSVDKBSICA-UONOGXRCSA-N
MW250.39 g/mol
LogP1.98
Rot. Bonds2

About 1-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-cyclopentylethanone

1-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-cyclopentylethanone (PubChem CID 155901279) has the molecular formula C15H26N2O and a molecular weight of 250.39 g/mol. Its IUPAC name is 1-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-cyclopentylethanone.

Molecular Properties

Compound Name1-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-cyclopentylethanone
PubChem CID155901279
Molecular FormulaC15H26N2O
Molecular Weight250.39 g/mol
Exact Mass250.20
IUPAC Name1-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-cyclopentylethanone
SMILESCN1CC[C@H]2CN(C(=O)CC3CCCC3)C[C@H]2C1
InChIInChI=1S/C15H26N2O/c1-16-7-6-13-10-17(11-14(13)9-16)15(18)8-12-4-2-3-5-12/h12-14H,2-11H2,1H3/t13-,14+/m0/s1
InChIKeyCMVRPSVDKBSICA-UONOGXRCSA-N
XLogP1.98
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-cyclopentylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-cyclopentylethanone?
The IUPAC name of 1-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-cyclopentylethanone (CID 155901279) is 1-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-cyclopentylethanone.
What is the SMILES notation for 1-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-cyclopentylethanone?
The canonical SMILES for 1-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-cyclopentylethanone is CN1CC[C@H]2CN(C(=O)CC3CCCC3)C[C@H]2C1.
What is the InChIKey of 1-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-cyclopentylethanone?
The InChIKey is CMVRPSVDKBSICA-UONOGXRCSA-N. The full InChI is InChI=1S/C15H26N2O/c1-16-7-6-13-10-17(11-14(13)9-16)15(18)8-12-4-2-3-5-12/h12-14H,2-11H2,1H3/t13-,14+/m0/s1.
What are the key properties of 1-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-cyclopentylethanone?
1-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-cyclopentylethanone has a molecular weight of 250.39 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aR)-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-cyclopentylethanone is sourced from PubChem (CID 155901279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).