N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-chlorophenyl]-4-pentoxybenzamide

C28H35ClN2O3 — CID 58708237

IUPACN-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-chlorophenyl]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)Nc2ccc(C(=O)N3CCC[C@H]4CCCC[C@H]43)c(Cl)c2)cc1
InChIInChI=1S/C28H35ClN2O3/c1-2-3-6-18-34-23-14-11-21(12-15-23)27(32)30-22-13-16-24(25(29)19-22)28(33)31-17-7-9-20-8-4-5-10-26(20)31/h11-16,19-20,26H,2-10,17-18H2,1H3,(H,30,32)/t20-,26-/m1/s1
InChIKeyWBPUOENJIULHKT-FQRUVTKNSA-N
MW483.05 g/mol
LogP6.96
Rot. Bonds8

About N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-chlorophenyl]-4-pentoxybenzamide

N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-chlorophenyl]-4-pentoxybenzamide (PubChem CID 58708237) has the molecular formula C28H35ClN2O3 and a molecular weight of 483.05 g/mol. Its IUPAC name is N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-chlorophenyl]-4-pentoxybenzamide.

Molecular Properties

Compound NameN-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-chlorophenyl]-4-pentoxybenzamide
PubChem CID58708237
Molecular FormulaC28H35ClN2O3
Molecular Weight483.05 g/mol
Exact Mass482.23
IUPAC NameN-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-chlorophenyl]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)Nc2ccc(C(=O)N3CCC[C@H]4CCCC[C@H]43)c(Cl)c2)cc1
InChIInChI=1S/C28H35ClN2O3/c1-2-3-6-18-34-23-14-11-21(12-15-23)27(32)30-22-13-16-24(25(29)19-22)28(33)31-17-7-9-20-8-4-5-10-26(20)31/h11-16,19-20,26H,2-10,17-18H2,1H3,(H,30,32)/t20-,26-/m1/s1
InChIKeyWBPUOENJIULHKT-FQRUVTKNSA-N
XLogP6.96
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.05
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-4-pentoxybenzamide
CID 58707689
N-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-methoxybenzamide
CID 142924943
N-(3,4-dichlorophenyl)-4-hexoxybenzamide
CID 4933556
N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-4-hexylbenzamide
CID 58708035
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
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-4-pentoxybenzamide
CID 55343091
N-(3-chloro-4-fluorophenyl)-4-heptoxybenzamide
CID 4950672
N-[4-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-fluorobenzamide
CID 142925292
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-butoxy-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 21169593
1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-3-pentylurea
CID 58707707
N-[4-(2-cyclohexylethoxy)phenyl]-4-heptoxybenzamide
CID 17137747

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-chlorophenyl]-4-pentoxybenzamide?
The IUPAC name of N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-chlorophenyl]-4-pentoxybenzamide (CID 58708237) is N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-chlorophenyl]-4-pentoxybenzamide.
What is the SMILES notation for N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-chlorophenyl]-4-pentoxybenzamide?
The canonical SMILES for N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-chlorophenyl]-4-pentoxybenzamide is CCCCCOc1ccc(C(=O)Nc2ccc(C(=O)N3CCC[C@H]4CCCC[C@H]43)c(Cl)c2)cc1.
What is the InChIKey of N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-chlorophenyl]-4-pentoxybenzamide?
The InChIKey is WBPUOENJIULHKT-FQRUVTKNSA-N. The full InChI is InChI=1S/C28H35ClN2O3/c1-2-3-6-18-34-23-14-11-21(12-15-23)27(32)30-22-13-16-24(25(29)19-22)28(33)31-17-7-9-20-8-4-5-10-26(20)31/h11-16,19-20,26H,2-10,17-18H2,1H3,(H,30,32)/t20-,26-/m1/s1.
What are the key properties of N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-chlorophenyl]-4-pentoxybenzamide?
N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-chlorophenyl]-4-pentoxybenzamide has a molecular weight of 483.05 g/mol, XLogP of 6.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-chlorophenyl]-4-pentoxybenzamide is sourced from PubChem (CID 58708237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).