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

C15H25N5O — CID 98777365

IUPAC(2S,3aR,7aS)-1-methyl-5-[(3S)-oxolan-3-yl]-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
SMILESCN1[C@H](Cn2cncn2)C[C@@H]2CN([C@H]3CCOC3)CC[C@@H]21
InChIInChI=1S/C15H25N5O/c1-18-14(8-20-11-16-10-17-20)6-12-7-19(4-2-15(12)18)13-3-5-21-9-13/h10-15H,2-9H2,1H3/t12-,13+,14+,15+/m1/s1
InChIKeyFAPIYFIWZIVEGC-QPSCCSFWSA-N
MW291.40 g/mol
LogP0.46
Rot. Bonds3

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

(2S,3aR,7aS)-1-methyl-5-[(3S)-oxolan-3-yl]-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine (PubChem CID 98777365) has the molecular formula C15H25N5O and a molecular weight of 291.40 g/mol. Its IUPAC name is (2S,3aR,7aS)-1-methyl-5-[(3S)-oxolan-3-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)-1-methyl-5-[(3S)-oxolan-3-yl]-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
PubChem CID98777365
Molecular FormulaC15H25N5O
Molecular Weight291.40 g/mol
Exact Mass291.21
IUPAC Name(2S,3aR,7aS)-1-methyl-5-[(3S)-oxolan-3-yl]-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
SMILESCN1[C@H](Cn2cncn2)C[C@@H]2CN([C@H]3CCOC3)CC[C@@H]21
InChIInChI=1S/C15H25N5O/c1-18-14(8-20-11-16-10-17-20)6-12-7-19(4-2-15(12)18)13-3-5-21-9-13/h10-15H,2-9H2,1H3/t12-,13+,14+,15+/m1/s1
InChIKeyFAPIYFIWZIVEGC-QPSCCSFWSA-N
XLogP0.46
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S,3aR,7aS)-1-methyl-5-[(3S)-oxolan-3-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)-1-methyl-5-[(3S)-oxolan-3-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)-1-methyl-5-[(3S)-oxolan-3-yl]-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine (CID 98777365) is (2S,3aR,7aS)-1-methyl-5-[(3S)-oxolan-3-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)-1-methyl-5-[(3S)-oxolan-3-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)-1-methyl-5-[(3S)-oxolan-3-yl]-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine is CN1[C@H](Cn2cncn2)C[C@@H]2CN([C@H]3CCOC3)CC[C@@H]21.
What is the InChIKey of (2S,3aR,7aS)-1-methyl-5-[(3S)-oxolan-3-yl]-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
The InChIKey is FAPIYFIWZIVEGC-QPSCCSFWSA-N. The full InChI is InChI=1S/C15H25N5O/c1-18-14(8-20-11-16-10-17-20)6-12-7-19(4-2-15(12)18)13-3-5-21-9-13/h10-15H,2-9H2,1H3/t12-,13+,14+,15+/m1/s1.
What are the key properties of (2S,3aR,7aS)-1-methyl-5-[(3S)-oxolan-3-yl]-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
(2S,3aR,7aS)-1-methyl-5-[(3S)-oxolan-3-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 291.40 g/mol, XLogP of 0.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aS)-1-methyl-5-[(3S)-oxolan-3-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 98777365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).