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

C25H30N2O4 — CID 142924943

IUPACN-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(C(=O)N3CCC[C@H]4CCCCC43)c(OC)c2)cc1
InChIInChI=1S/C25H30N2O4/c1-30-20-12-9-18(10-13-20)24(28)26-19-11-14-21(23(16-19)31-2)25(29)27-15-5-7-17-6-3-4-8-22(17)27/h9-14,16-17,22H,3-8,15H2,1-2H3,(H,26,28)/t17-,22?/m1/s1
InChIKeyREDCBKKHXQFZFR-PLEWWHCXSA-N
MW422.53 g/mol
LogP4.75
Rot. Bonds5

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

N-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-methoxybenzamide (PubChem CID 142924943) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-methoxybenzamide
PubChem CID142924943
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC NameN-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(C(=O)N3CCC[C@H]4CCCCC43)c(OC)c2)cc1
InChIInChI=1S/C25H30N2O4/c1-30-20-12-9-18(10-13-20)24(28)26-19-11-14-21(23(16-19)31-2)25(29)27-15-5-7-17-6-3-4-8-22(17)27/h9-14,16-17,22H,3-8,15H2,1-2H3,(H,26,28)/t17-,22?/m1/s1
InChIKeyREDCBKKHXQFZFR-PLEWWHCXSA-N
XLogP4.75
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[4-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-fluorobenzamide
CID 142925292
(4-methoxyphenyl) N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]carbamate
CID 58707724
1-[4-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-3-butylurea
CID 142924949
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-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-chlorophenyl]-4-pentoxybenzamide
CID 58708237
N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methoxyphenyl]-4-fluorobenzamide
CID 58707588
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-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-methylsulfonylbenzamide
CID 11553986
N-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-3-ethylphenyl]-2,4-dimethylbenzamide
CID 142925173
(4aR,8aR)-N-(4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
CID 8657638
(4aS,8aR)-N-(4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
CID 8657639
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-amino-5-methoxyphenyl)methanone
CID 65321801

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-methoxybenzamide?
The IUPAC name of N-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-methoxybenzamide (CID 142924943) is N-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-methoxybenzamide.
What is the SMILES notation for N-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-methoxybenzamide?
The canonical SMILES for N-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc(C(=O)N3CCC[C@H]4CCCCC43)c(OC)c2)cc1.
What is the InChIKey of N-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-methoxybenzamide?
The InChIKey is REDCBKKHXQFZFR-PLEWWHCXSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-30-20-12-9-18(10-13-20)24(28)26-19-11-14-21(23(16-19)31-2)25(29)27-15-5-7-17-6-3-4-8-22(17)27/h9-14,16-17,22H,3-8,15H2,1-2H3,(H,26,28)/t17-,22?/m1/s1.
What are the key properties of N-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-methoxybenzamide?
N-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-methoxybenzamide has a molecular weight of 422.53 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-methoxybenzamide is sourced from PubChem (CID 142924943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).