1-[(2R,3aS,9aR)-2-benzyl-4-(1H-1,2,4-triazole-5-carbonyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone

C21H27N5O2 — CID 110136823

IUPAC1-[(2R,3aS,9aR)-2-benzyl-4-(1H-1,2,4-triazole-5-carbonyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone
SMILESCC(=O)N1[C@H](Cc2ccccc2)C[C@H]2[C@H]1CCCCCN2C(=O)c1ncn[nH]1
InChIInChI=1S/C21H27N5O2/c1-15(27)26-17(12-16-8-4-2-5-9-16)13-19-18(26)10-6-3-7-11-25(19)21(28)20-22-14-23-24-20/h2,4-5,8-9,14,17-19H,3,6-7,10-13H2,1H3,(H,22,23,24)/t17-,18-,19+/m1/s1
InChIKeyABYDAHGDDQFHBZ-QRVBRYPASA-N
MW381.48 g/mol
LogP2.42
Rot. Bonds3

About 1-[(2R,3aS,9aR)-2-benzyl-4-(1H-1,2,4-triazole-5-carbonyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone

1-[(2R,3aS,9aR)-2-benzyl-4-(1H-1,2,4-triazole-5-carbonyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone (PubChem CID 110136823) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-[(2R,3aS,9aR)-2-benzyl-4-(1H-1,2,4-triazole-5-carbonyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3aS,9aR)-2-benzyl-4-(1H-1,2,4-triazole-5-carbonyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone
PubChem CID110136823
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name1-[(2R,3aS,9aR)-2-benzyl-4-(1H-1,2,4-triazole-5-carbonyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone
SMILESCC(=O)N1[C@H](Cc2ccccc2)C[C@H]2[C@H]1CCCCCN2C(=O)c1ncn[nH]1
InChIInChI=1S/C21H27N5O2/c1-15(27)26-17(12-16-8-4-2-5-9-16)13-19-18(26)10-6-3-7-11-25(19)21(28)20-22-14-23-24-20/h2,4-5,8-9,14,17-19H,3,6-7,10-13H2,1H3,(H,22,23,24)/t17-,18-,19+/m1/s1
InChIKeyABYDAHGDDQFHBZ-QRVBRYPASA-N
XLogP2.42
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2R,3aS,9aR)-2-benzyl-4-(1H-1,2,4-triazole-5-carbonyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3aS,9aR)-2-benzyl-4-(1H-1,2,4-triazole-5-carbonyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone?
The IUPAC name of 1-[(2R,3aS,9aR)-2-benzyl-4-(1H-1,2,4-triazole-5-carbonyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone (CID 110136823) is 1-[(2R,3aS,9aR)-2-benzyl-4-(1H-1,2,4-triazole-5-carbonyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R,3aS,9aR)-2-benzyl-4-(1H-1,2,4-triazole-5-carbonyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone?
The canonical SMILES for 1-[(2R,3aS,9aR)-2-benzyl-4-(1H-1,2,4-triazole-5-carbonyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone is CC(=O)N1[C@H](Cc2ccccc2)C[C@H]2[C@H]1CCCCCN2C(=O)c1ncn[nH]1.
What is the InChIKey of 1-[(2R,3aS,9aR)-2-benzyl-4-(1H-1,2,4-triazole-5-carbonyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone?
The InChIKey is ABYDAHGDDQFHBZ-QRVBRYPASA-N. The full InChI is InChI=1S/C21H27N5O2/c1-15(27)26-17(12-16-8-4-2-5-9-16)13-19-18(26)10-6-3-7-11-25(19)21(28)20-22-14-23-24-20/h2,4-5,8-9,14,17-19H,3,6-7,10-13H2,1H3,(H,22,23,24)/t17-,18-,19+/m1/s1.
What are the key properties of 1-[(2R,3aS,9aR)-2-benzyl-4-(1H-1,2,4-triazole-5-carbonyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone?
1-[(2R,3aS,9aR)-2-benzyl-4-(1H-1,2,4-triazole-5-carbonyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone has a molecular weight of 381.48 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3aS,9aR)-2-benzyl-4-(1H-1,2,4-triazole-5-carbonyl)-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]ethanone is sourced from PubChem (CID 110136823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).