N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]naphthalen-1-yl]-2,4-dichlorobenzamide

C27H26Cl2N2O2 — CID 11691513

IUPACN-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]naphthalen-1-yl]-2,4-dichlorobenzamide
SMILESO=C(Nc1ccc(C(=O)N2CCC[C@H]3CCCC[C@@H]32)c2ccccc12)c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H26Cl2N2O2/c28-18-11-12-22(23(29)16-18)26(32)30-24-14-13-21(19-8-2-3-9-20(19)24)27(33)31-15-5-7-17-6-1-4-10-25(17)31/h2-3,8-9,11-14,16-17,25H,1,4-7,10,15H2,(H,30,32)/t17-,25+/m1/s1
InChIKeyQMBZNVLZQIXDRZ-NSYGIPOTSA-N
MW481.42 g/mol
LogP7.19
Rot. Bonds3

About N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]naphthalen-1-yl]-2,4-dichlorobenzamide

N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]naphthalen-1-yl]-2,4-dichlorobenzamide (PubChem CID 11691513) has the molecular formula C27H26Cl2N2O2 and a molecular weight of 481.42 g/mol. Its IUPAC name is N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]naphthalen-1-yl]-2,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]naphthalen-1-yl]-2,4-dichlorobenzamide
PubChem CID11691513
Molecular FormulaC27H26Cl2N2O2
Molecular Weight481.42 g/mol
Exact Mass480.14
IUPAC NameN-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]naphthalen-1-yl]-2,4-dichlorobenzamide
SMILESO=C(Nc1ccc(C(=O)N2CCC[C@H]3CCCC[C@@H]32)c2ccccc12)c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H26Cl2N2O2/c28-18-11-12-22(23(29)16-18)26(32)30-24-14-13-21(19-8-2-3-9-20(19)24)27(33)31-15-5-7-17-6-1-4-10-25(17)31/h2-3,8-9,11-14,16-17,25H,1,4-7,10,15H2,(H,30,32)/t17-,25+/m1/s1
InChIKeyQMBZNVLZQIXDRZ-NSYGIPOTSA-N
XLogP7.19
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.42
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]naphthalen-1-yl]-2,4-dichlorobenzamide with MolForge

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Related Compounds

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-chloro-2-hydroxyphenyl)methanone
CID 43422698
N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2-chloro-4-fluorobenzamide
CID 58707958
4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[(2-fluorophenyl)methyl]naphthalene-1-carboxamide
CID 58708067
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-nitronaphthalen-1-yl)methanone
CID 11717052
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(5-chloro-2-hydroxyphenyl)methanone
CID 65321114
(2-chloro-5-hydroxyphenyl)-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 106501693
2-chloro-N-[5-(2-cyclobutylpyrrolidine-1-carbonyl)-4-methylthiophen-2-yl]benzamide
CID 86887232
4-[1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)ethenyl]-N-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]naphthalen-1-amine
CID 142925200
4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-(2-pyridin-2-ylethyl)naphthalene-1-carboxamide
CID 58707655
2,4-dichloro-N-[2-(4-methylpiperidin-1-yl)phenyl]benzamide
CID 3478464
4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[2-(4-phenoxyphenyl)ethyl]naphthalene-1-carboxamide
CID 58707663
1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-chlorophenyl]-3-(3-methoxyphenyl)urea
CID 58707772

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]naphthalen-1-yl]-2,4-dichlorobenzamide?
The IUPAC name of N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]naphthalen-1-yl]-2,4-dichlorobenzamide (CID 11691513) is N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]naphthalen-1-yl]-2,4-dichlorobenzamide.
What is the SMILES notation for N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]naphthalen-1-yl]-2,4-dichlorobenzamide?
The canonical SMILES for N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]naphthalen-1-yl]-2,4-dichlorobenzamide is O=C(Nc1ccc(C(=O)N2CCC[C@H]3CCCC[C@@H]32)c2ccccc12)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]naphthalen-1-yl]-2,4-dichlorobenzamide?
The InChIKey is QMBZNVLZQIXDRZ-NSYGIPOTSA-N. The full InChI is InChI=1S/C27H26Cl2N2O2/c28-18-11-12-22(23(29)16-18)26(32)30-24-14-13-21(19-8-2-3-9-20(19)24)27(33)31-15-5-7-17-6-1-4-10-25(17)31/h2-3,8-9,11-14,16-17,25H,1,4-7,10,15H2,(H,30,32)/t17-,25+/m1/s1.
What are the key properties of N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]naphthalen-1-yl]-2,4-dichlorobenzamide?
N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]naphthalen-1-yl]-2,4-dichlorobenzamide has a molecular weight of 481.42 g/mol, XLogP of 7.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]naphthalen-1-yl]-2,4-dichlorobenzamide is sourced from PubChem (CID 11691513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).