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

C18H29N7 — CID 97460152

IUPAC(2S,3aR,7aS)-5-[(1-methylimidazol-2-yl)methyl]-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
SMILESCC(C)N1[C@H](Cn2cncn2)C[C@@H]2CN(Cc3nccn3C)CC[C@@H]21
InChIInChI=1S/C18H29N7/c1-14(2)25-16(10-24-13-19-12-21-24)8-15-9-23(6-4-17(15)25)11-18-20-5-7-22(18)3/h5,7,12-17H,4,6,8-11H2,1-3H3/t15-,16+,17+/m1/s1
InChIKeyDFAAWCBEHLSNLN-IKGGRYGDSA-N
MW343.48 g/mol
LogP1.38
Rot. Bonds5

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

(2S,3aR,7aS)-5-[(1-methylimidazol-2-yl)methyl]-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine (PubChem CID 97460152) has the molecular formula C18H29N7 and a molecular weight of 343.48 g/mol. Its IUPAC name is (2S,3aR,7aS)-5-[(1-methylimidazol-2-yl)methyl]-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name(2S,3aR,7aS)-5-[(1-methylimidazol-2-yl)methyl]-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
PubChem CID97460152
Molecular FormulaC18H29N7
Molecular Weight343.48 g/mol
Exact Mass343.25
IUPAC Name(2S,3aR,7aS)-5-[(1-methylimidazol-2-yl)methyl]-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
SMILESCC(C)N1[C@H](Cn2cncn2)C[C@@H]2CN(Cc3nccn3C)CC[C@@H]21
InChIInChI=1S/C18H29N7/c1-14(2)25-16(10-24-13-19-12-21-24)8-15-9-23(6-4-17(15)25)11-18-20-5-7-22(18)3/h5,7,12-17H,4,6,8-11H2,1-3H3/t15-,16+,17+/m1/s1
InChIKeyDFAAWCBEHLSNLN-IKGGRYGDSA-N
XLogP1.38
TPSA55.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2S,3aR,7aS)-5-[(1-methylimidazol-2-yl)methyl]-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine 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 (2S,3aR,7aS)-5-[(1-methylimidazol-2-yl)methyl]-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
The IUPAC name of (2S,3aR,7aS)-5-[(1-methylimidazol-2-yl)methyl]-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine (CID 97460152) is (2S,3aR,7aS)-5-[(1-methylimidazol-2-yl)methyl]-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine.
What is the SMILES notation for (2S,3aR,7aS)-5-[(1-methylimidazol-2-yl)methyl]-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
The canonical SMILES for (2S,3aR,7aS)-5-[(1-methylimidazol-2-yl)methyl]-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine is CC(C)N1[C@H](Cn2cncn2)C[C@@H]2CN(Cc3nccn3C)CC[C@@H]21.
What is the InChIKey of (2S,3aR,7aS)-5-[(1-methylimidazol-2-yl)methyl]-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
The InChIKey is DFAAWCBEHLSNLN-IKGGRYGDSA-N. The full InChI is InChI=1S/C18H29N7/c1-14(2)25-16(10-24-13-19-12-21-24)8-15-9-23(6-4-17(15)25)11-18-20-5-7-22(18)3/h5,7,12-17H,4,6,8-11H2,1-3H3/t15-,16+,17+/m1/s1.
What are the key properties of (2S,3aR,7aS)-5-[(1-methylimidazol-2-yl)methyl]-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
(2S,3aR,7aS)-5-[(1-methylimidazol-2-yl)methyl]-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine has a molecular weight of 343.48 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aS)-5-[(1-methylimidazol-2-yl)methyl]-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine is sourced from PubChem (CID 97460152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).