(2S,3aR,7aS)-1-acetyl-N-cyclopropyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carboxamide

C16H24N6O2 — CID 97386848

IUPAC(2S,3aR,7aS)-1-acetyl-N-cyclopropyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carboxamide
SMILESCC(=O)N1[C@H](Cn2cncn2)C[C@@H]2CN(C(=O)NC3CC3)CC[C@@H]21
InChIInChI=1S/C16H24N6O2/c1-11(23)22-14(8-21-10-17-9-18-21)6-12-7-20(5-4-15(12)22)16(24)19-13-2-3-13/h9-10,12-15H,2-8H2,1H3,(H,19,24)/t12-,14+,15+/m1/s1
InChIKeyQBJSKCLBPNIMGC-SNPRPXQTSA-N
MW332.41 g/mol
LogP0.46
Rot. Bonds3

About (2S,3aR,7aS)-1-acetyl-N-cyclopropyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carboxamide

(2S,3aR,7aS)-1-acetyl-N-cyclopropyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carboxamide (PubChem CID 97386848) has the molecular formula C16H24N6O2 and a molecular weight of 332.41 g/mol. Its IUPAC name is (2S,3aR,7aS)-1-acetyl-N-cyclopropyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name(2S,3aR,7aS)-1-acetyl-N-cyclopropyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carboxamide
PubChem CID97386848
Molecular FormulaC16H24N6O2
Molecular Weight332.41 g/mol
Exact Mass332.20
IUPAC Name(2S,3aR,7aS)-1-acetyl-N-cyclopropyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carboxamide
SMILESCC(=O)N1[C@H](Cn2cncn2)C[C@@H]2CN(C(=O)NC3CC3)CC[C@@H]21
InChIInChI=1S/C16H24N6O2/c1-11(23)22-14(8-21-10-17-9-18-21)6-12-7-20(5-4-15(12)22)16(24)19-13-2-3-13/h9-10,12-15H,2-8H2,1H3,(H,19,24)/t12-,14+,15+/m1/s1
InChIKeyQBJSKCLBPNIMGC-SNPRPXQTSA-N
XLogP0.46
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3aR,7aS)-1-acetyl-N-cyclopropyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aS)-1-acetyl-N-cyclopropyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carboxamide?
The IUPAC name of (2S,3aR,7aS)-1-acetyl-N-cyclopropyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carboxamide (CID 97386848) is (2S,3aR,7aS)-1-acetyl-N-cyclopropyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carboxamide.
What is the SMILES notation for (2S,3aR,7aS)-1-acetyl-N-cyclopropyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carboxamide?
The canonical SMILES for (2S,3aR,7aS)-1-acetyl-N-cyclopropyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carboxamide is CC(=O)N1[C@H](Cn2cncn2)C[C@@H]2CN(C(=O)NC3CC3)CC[C@@H]21.
What is the InChIKey of (2S,3aR,7aS)-1-acetyl-N-cyclopropyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carboxamide?
The InChIKey is QBJSKCLBPNIMGC-SNPRPXQTSA-N. The full InChI is InChI=1S/C16H24N6O2/c1-11(23)22-14(8-21-10-17-9-18-21)6-12-7-20(5-4-15(12)22)16(24)19-13-2-3-13/h9-10,12-15H,2-8H2,1H3,(H,19,24)/t12-,14+,15+/m1/s1.
What are the key properties of (2S,3aR,7aS)-1-acetyl-N-cyclopropyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carboxamide?
(2S,3aR,7aS)-1-acetyl-N-cyclopropyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carboxamide has a molecular weight of 332.41 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aS)-1-acetyl-N-cyclopropyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carboxamide is sourced from PubChem (CID 97386848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).