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

C18H26N2O — CID 11874047

IUPACN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C18H26N2O/c1-14-7-2-3-9-16(14)18(21)19-13-15-8-6-12-20-11-5-4-10-17(15)20/h2-3,7,9,15,17H,4-6,8,10-13H2,1H3,(H,19,21)/t15-,17+/m0/s1
InChIKeyBSPTUJWADWOYRC-DOTOQJQBSA-N
MW286.42 g/mol
LogP2.99
Rot. Bonds3

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

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-methylbenzamide (PubChem CID 11874047) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-methylbenzamide
PubChem CID11874047
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C18H26N2O/c1-14-7-2-3-9-16(14)18(21)19-13-15-8-6-12-20-11-5-4-10-17(15)20/h2-3,7,9,15,17H,4-6,8,10-13H2,1H3,(H,19,21)/t15-,17+/m0/s1
InChIKeyBSPTUJWADWOYRC-DOTOQJQBSA-N
XLogP2.99
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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-methylbenzamide?
The IUPAC name of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-methylbenzamide (CID 11874047) is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-methylbenzamide.
What is the SMILES notation for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-methylbenzamide?
The canonical SMILES for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-methylbenzamide is Cc1ccccc1C(=O)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-methylbenzamide?
The InChIKey is BSPTUJWADWOYRC-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H26N2O/c1-14-7-2-3-9-16(14)18(21)19-13-15-8-6-12-20-11-5-4-10-17(15)20/h2-3,7,9,15,17H,4-6,8,10-13H2,1H3,(H,19,21)/t15-,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-methylbenzamide?
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-methylbenzamide has a molecular weight of 286.42 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 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-methylbenzamide is sourced from PubChem (CID 11874047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).