(3aS,7aR)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine

C15H26N4O — CID 124819712

IUPAC(3aS,7aR)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
SMILESCOCCN1CC[C@H]2CN(Cc3nccn3C)C[C@H]2C1
InChIInChI=1S/C15H26N4O/c1-17-6-4-16-15(17)12-19-9-13-3-5-18(7-8-20-2)10-14(13)11-19/h4,6,13-14H,3,5,7-12H2,1-2H3/t13-,14+/m0/s1
InChIKeyRFNVIJXIALVZJD-UONOGXRCSA-N
MW278.40 g/mol
LogP0.82
Rot. Bonds5

About (3aS,7aR)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine

(3aS,7aR)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine (PubChem CID 124819712) has the molecular formula C15H26N4O and a molecular weight of 278.40 g/mol. Its IUPAC name is (3aS,7aR)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine.

Molecular Properties

Compound Name(3aS,7aR)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
PubChem CID124819712
Molecular FormulaC15H26N4O
Molecular Weight278.40 g/mol
Exact Mass278.21
IUPAC Name(3aS,7aR)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
SMILESCOCCN1CC[C@H]2CN(Cc3nccn3C)C[C@H]2C1
InChIInChI=1S/C15H26N4O/c1-17-6-4-16-15(17)12-19-9-13-3-5-18(7-8-20-2)10-14(13)11-19/h4,6,13-14H,3,5,7-12H2,1-2H3/t13-,14+/m0/s1
InChIKeyRFNVIJXIALVZJD-UONOGXRCSA-N
XLogP0.82
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine?
The IUPAC name of (3aS,7aR)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine (CID 124819712) is (3aS,7aR)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine.
What is the SMILES notation for (3aS,7aR)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine?
The canonical SMILES for (3aS,7aR)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine is COCCN1CC[C@H]2CN(Cc3nccn3C)C[C@H]2C1.
What is the InChIKey of (3aS,7aR)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine?
The InChIKey is RFNVIJXIALVZJD-UONOGXRCSA-N. The full InChI is InChI=1S/C15H26N4O/c1-17-6-4-16-15(17)12-19-9-13-3-5-18(7-8-20-2)10-14(13)11-19/h4,6,13-14H,3,5,7-12H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of (3aS,7aR)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine?
(3aS,7aR)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine has a molecular weight of 278.40 g/mol, XLogP of 0.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine is sourced from PubChem (CID 124819712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).