N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(benzotriazol-2-yl)acetamide

C18H25N5O — CID 10711306

IUPACN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(benzotriazol-2-yl)acetamide
SMILESO=C(Cn1nc2ccccc2n1)NC[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C18H25N5O/c24-18(13-23-20-15-7-1-2-8-16(15)21-23)19-12-14-6-5-11-22-10-4-3-9-17(14)22/h1-2,7-8,14,17H,3-6,9-13H2,(H,19,24)/t14-,17+/m0/s1
InChIKeyBZZIRZQSEPNIBV-WMLDXEAASA-N
MW327.43 g/mol
LogP1.81
Rot. Bonds4

About N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(benzotriazol-2-yl)acetamide

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(benzotriazol-2-yl)acetamide (PubChem CID 10711306) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(benzotriazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(benzotriazol-2-yl)acetamide
PubChem CID10711306
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(benzotriazol-2-yl)acetamide
SMILESO=C(Cn1nc2ccccc2n1)NC[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C18H25N5O/c24-18(13-23-20-15-7-1-2-8-16(15)21-23)19-12-14-6-5-11-22-10-4-3-9-17(14)22/h1-2,7-8,14,17H,3-6,9-13H2,(H,19,24)/t14-,17+/m0/s1
InChIKeyBZZIRZQSEPNIBV-WMLDXEAASA-N
XLogP1.81
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(benzotriazol-2-yl)acetamide?
The IUPAC name of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(benzotriazol-2-yl)acetamide (CID 10711306) is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(benzotriazol-2-yl)acetamide.
What is the SMILES notation for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(benzotriazol-2-yl)acetamide?
The canonical SMILES for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(benzotriazol-2-yl)acetamide is O=C(Cn1nc2ccccc2n1)NC[C@@H]1CCCN2CCCC[C@H]12.
What is the InChIKey of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(benzotriazol-2-yl)acetamide?
The InChIKey is BZZIRZQSEPNIBV-WMLDXEAASA-N. The full InChI is InChI=1S/C18H25N5O/c24-18(13-23-20-15-7-1-2-8-16(15)21-23)19-12-14-6-5-11-22-10-4-3-9-17(14)22/h1-2,7-8,14,17H,3-6,9-13H2,(H,19,24)/t14-,17+/m0/s1.
What are the key properties of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(benzotriazol-2-yl)acetamide?
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(benzotriazol-2-yl)acetamide has a molecular weight of 327.43 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(benzotriazol-2-yl)acetamide is sourced from PubChem (CID 10711306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).