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

C16H25N5O — CID 97460166

IUPAC1-[(2S,3aR,7aS)-5-(cyclopropylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
SMILESCC(=O)N1[C@H](Cn2cncn2)C[C@@H]2CN(CC3CC3)CC[C@@H]21
InChIInChI=1S/C16H25N5O/c1-12(22)21-15(9-20-11-17-10-18-20)6-14-8-19(5-4-16(14)21)7-13-2-3-13/h10-11,13-16H,2-9H2,1H3/t14-,15+,16+/m1/s1
InChIKeyYVAYEPSAJZGNIE-PMPSAXMXSA-N
MW303.41 g/mol
LogP1.00
Rot. Bonds4

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

1-[(2S,3aR,7aS)-5-(cyclopropylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone (PubChem CID 97460166) has the molecular formula C16H25N5O and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-[(2S,3aR,7aS)-5-(cyclopropylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3aR,7aS)-5-(cyclopropylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
PubChem CID97460166
Molecular FormulaC16H25N5O
Molecular Weight303.41 g/mol
Exact Mass303.21
IUPAC Name1-[(2S,3aR,7aS)-5-(cyclopropylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
SMILESCC(=O)N1[C@H](Cn2cncn2)C[C@@H]2CN(CC3CC3)CC[C@@H]21
InChIInChI=1S/C16H25N5O/c1-12(22)21-15(9-20-11-17-10-18-20)6-14-8-19(5-4-16(14)21)7-13-2-3-13/h10-11,13-16H,2-9H2,1H3/t14-,15+,16+/m1/s1
InChIKeyYVAYEPSAJZGNIE-PMPSAXMXSA-N
XLogP1.00
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2S,3aR,7aS)-5-(cyclopropylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aR,7aS)-5-(cyclopropylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The IUPAC name of 1-[(2S,3aR,7aS)-5-(cyclopropylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone (CID 97460166) is 1-[(2S,3aR,7aS)-5-(cyclopropylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,3aR,7aS)-5-(cyclopropylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,3aR,7aS)-5-(cyclopropylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone is CC(=O)N1[C@H](Cn2cncn2)C[C@@H]2CN(CC3CC3)CC[C@@H]21.
What is the InChIKey of 1-[(2S,3aR,7aS)-5-(cyclopropylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The InChIKey is YVAYEPSAJZGNIE-PMPSAXMXSA-N. The full InChI is InChI=1S/C16H25N5O/c1-12(22)21-15(9-20-11-17-10-18-20)6-14-8-19(5-4-16(14)21)7-13-2-3-13/h10-11,13-16H,2-9H2,1H3/t14-,15+,16+/m1/s1.
What are the key properties of 1-[(2S,3aR,7aS)-5-(cyclopropylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
1-[(2S,3aR,7aS)-5-(cyclopropylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone has a molecular weight of 303.41 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aR,7aS)-5-(cyclopropylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone is sourced from PubChem (CID 97460166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).