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

C17H29N5O — CID 124521531

IUPAC(2S,3aR,7aS)-5-[(3R)-oxolan-3-yl]-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([C@@H]3CCOC3)CC[C@@H]21
InChIInChI=1S/C17H29N5O/c1-13(2)22-16(9-21-12-18-11-19-21)7-14-8-20(5-3-17(14)22)15-4-6-23-10-15/h11-17H,3-10H2,1-2H3/t14-,15-,16+,17+/m1/s1
InChIKeyGVLZGEQQVWRTNN-NCOADZHNSA-N
MW319.45 g/mol
LogP1.24
Rot. Bonds4

About (2S,3aR,7aS)-5-[(3R)-oxolan-3-yl]-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-[(3R)-oxolan-3-yl]-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 124521531) has the molecular formula C17H29N5O and a molecular weight of 319.45 g/mol. Its IUPAC name is (2S,3aR,7aS)-5-[(3R)-oxolan-3-yl]-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-[(3R)-oxolan-3-yl]-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 CID124521531
Molecular FormulaC17H29N5O
Molecular Weight319.45 g/mol
Exact Mass319.24
IUPAC Name(2S,3aR,7aS)-5-[(3R)-oxolan-3-yl]-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([C@@H]3CCOC3)CC[C@@H]21
InChIInChI=1S/C17H29N5O/c1-13(2)22-16(9-21-12-18-11-19-21)7-14-8-20(5-3-17(14)22)15-4-6-23-10-15/h11-17H,3-10H2,1-2H3/t14-,15-,16+,17+/m1/s1
InChIKeyGVLZGEQQVWRTNN-NCOADZHNSA-N
XLogP1.24
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S,3aR,7aS)-5-[(3R)-oxolan-3-yl]-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

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aS)-5-[(3R)-oxolan-3-yl]-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-[(3R)-oxolan-3-yl]-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 124521531) is (2S,3aR,7aS)-5-[(3R)-oxolan-3-yl]-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-[(3R)-oxolan-3-yl]-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-[(3R)-oxolan-3-yl]-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([C@@H]3CCOC3)CC[C@@H]21.
What is the InChIKey of (2S,3aR,7aS)-5-[(3R)-oxolan-3-yl]-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 GVLZGEQQVWRTNN-NCOADZHNSA-N. The full InChI is InChI=1S/C17H29N5O/c1-13(2)22-16(9-21-12-18-11-19-21)7-14-8-20(5-3-17(14)22)15-4-6-23-10-15/h11-17H,3-10H2,1-2H3/t14-,15-,16+,17+/m1/s1.
What are the key properties of (2S,3aR,7aS)-5-[(3R)-oxolan-3-yl]-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-[(3R)-oxolan-3-yl]-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 319.45 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aS)-5-[(3R)-oxolan-3-yl]-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 124521531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).