N-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl]-2-methylbenzamide

C18H27N2O+ — CID 7120208

IUPACN-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC[C@H]1CCC[NH+]2CCCC[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)/p+1/t15-,17+/m1/s1
InChIKeyBSPTUJWADWOYRC-WBVHZDCISA-O
MW287.43 g/mol
LogP1.57
Rot. Bonds3

About N-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl]-2-methylbenzamide

N-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl]-2-methylbenzamide (PubChem CID 7120208) has the molecular formula C18H27N2O+ and a molecular weight of 287.43 g/mol. Its IUPAC name is N-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl]-2-methylbenzamide
PubChem CID7120208
Molecular FormulaC18H27N2O+
Molecular Weight287.43 g/mol
Exact Mass287.21
IUPAC NameN-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC[C@H]1CCC[NH+]2CCCC[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)/p+1/t15-,17+/m1/s1
InChIKeyBSPTUJWADWOYRC-WBVHZDCISA-O
XLogP1.57
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

N-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-2-methylbenzamide
CID 70846071
N-[(2-chlorocyclopentyl)methyl]-2-methylbenzamide
CID 114303000
N-(1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-ylmethyl)acetamide
CID 5014737
N-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl]-3-bromobenzamide
CID 7767929
N-[2-(cyclopentylamino)-2-oxoethyl]-2-methylbenzamide
CID 18106161
N-[2-(cyclohexanecarbonylamino)ethyl]-2-methylbenzamide
CID 108538982
N-[(1-acetylpiperidin-4-yl)methyl]-2-methylbenzamide
CID 110736135
2-bromo-N-[(2-bromocyclohexyl)methyl]-3-methylbenzamide
CID 114024074
[(1S,9aR)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl 2-benzamidoacetate
CID 11898479
N-[2-(cyclopropylamino)ethyl]-2-methylbenzamide
CID 62663478
N-[(2-hydroxycyclopentyl)methyl]-2-iodo-3-methylbenzamide
CID 103696159
N-[3-(cycloheptylamino)-3-oxopropyl]-2-methylbenzamide
CID 9082220

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl]-2-methylbenzamide?
The IUPAC name of N-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl]-2-methylbenzamide (CID 7120208) is N-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl]-2-methylbenzamide.
What is the SMILES notation for N-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl]-2-methylbenzamide?
The canonical SMILES for N-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl]-2-methylbenzamide is Cc1ccccc1C(=O)NC[C@H]1CCC[NH+]2CCCC[C@@H]12.
What is the InChIKey of N-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl]-2-methylbenzamide?
The InChIKey is BSPTUJWADWOYRC-WBVHZDCISA-O. 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)/p+1/t15-,17+/m1/s1.
What are the key properties of N-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl]-2-methylbenzamide?
N-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl]-2-methylbenzamide has a molecular weight of 287.43 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl]-2-methylbenzamide is sourced from PubChem (CID 7120208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).