2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[(R)-cyclopropyl-(4-methoxyphenyl)methyl]acetamide

C22H32N2O2 — CID 100895743

IUPAC2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[(R)-cyclopropyl-(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc([C@H](NC(=O)CN2CCC[C@@H]3CCCC[C@H]32)C2CC2)cc1
InChIInChI=1S/C22H32N2O2/c1-26-19-12-10-18(11-13-19)22(17-8-9-17)23-21(25)15-24-14-4-6-16-5-2-3-7-20(16)24/h10-13,16-17,20,22H,2-9,14-15H2,1H3,(H,23,25)/t16-,20+,22+/m0/s1
InChIKeyUPERYMFWBACBCB-SAWYMBPVSA-N
MW356.51 g/mol
LogP3.92
Rot. Bonds6

About 2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[(R)-cyclopropyl-(4-methoxyphenyl)methyl]acetamide

2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[(R)-cyclopropyl-(4-methoxyphenyl)methyl]acetamide (PubChem CID 100895743) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is 2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[(R)-cyclopropyl-(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[(R)-cyclopropyl-(4-methoxyphenyl)methyl]acetamide
PubChem CID100895743
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC Name2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[(R)-cyclopropyl-(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc([C@H](NC(=O)CN2CCC[C@@H]3CCCC[C@H]32)C2CC2)cc1
InChIInChI=1S/C22H32N2O2/c1-26-19-12-10-18(11-13-19)22(17-8-9-17)23-21(25)15-24-14-4-6-16-5-2-3-7-20(16)24/h10-13,16-17,20,22H,2-9,14-15H2,1H3,(H,23,25)/t16-,20+,22+/m0/s1
InChIKeyUPERYMFWBACBCB-SAWYMBPVSA-N
XLogP3.92
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[(R)-cyclopropyl-(4-methoxyphenyl)methyl]acetamide with MolForge

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Related Compounds

N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-(2,4-dimethylpiperazin-1-yl)acetamide
CID 71877589
N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-[4-(1-hydroxyethyl)piperidin-1-yl]acetamide
CID 111113849
N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-(1,4-diazepan-1-yl)acetamide
CID 119906984
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 11930996
N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-methylpropanamide
CID 60701189
3-amino-N-[cyclopropyl-(4-methoxyphenyl)methyl]butanamide
CID 61252828
N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)acetamide
CID 55523800
N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-(2,2-dimethylmorpholin-4-yl)acetamide
CID 86984171
2-(4-amino-3,3-dimethylpiperidin-1-yl)-N-[cyclopropyl-(4-methoxyphenyl)methyl]acetamide;hydrochloride
CID 120775947
N-[cyclopropyl-(4-methoxyphenyl)methyl]acetamide
CID 60701170
N-[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-oxoethyl]-4-methoxybenzamide
CID 55461380
N-[cyclopentyl(phenyl)methyl]-2-(4-methoxyphenyl)acetamide
CID 2964253

Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[(R)-cyclopropyl-(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[(R)-cyclopropyl-(4-methoxyphenyl)methyl]acetamide (CID 100895743) is 2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[(R)-cyclopropyl-(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[(R)-cyclopropyl-(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[(R)-cyclopropyl-(4-methoxyphenyl)methyl]acetamide is COc1ccc([C@H](NC(=O)CN2CCC[C@@H]3CCCC[C@H]32)C2CC2)cc1.
What is the InChIKey of 2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[(R)-cyclopropyl-(4-methoxyphenyl)methyl]acetamide?
The InChIKey is UPERYMFWBACBCB-SAWYMBPVSA-N. The full InChI is InChI=1S/C22H32N2O2/c1-26-19-12-10-18(11-13-19)22(17-8-9-17)23-21(25)15-24-14-4-6-16-5-2-3-7-20(16)24/h10-13,16-17,20,22H,2-9,14-15H2,1H3,(H,23,25)/t16-,20+,22+/m0/s1.
What are the key properties of 2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[(R)-cyclopropyl-(4-methoxyphenyl)methyl]acetamide?
2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[(R)-cyclopropyl-(4-methoxyphenyl)methyl]acetamide has a molecular weight of 356.51 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[(R)-cyclopropyl-(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 100895743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).