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

C25H30N2O5 — CID 58707724

IUPAC(4-methoxyphenyl) N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]carbamate
SMILESCOc1ccc(OC(=O)Nc2ccc(C(=O)N3CCC[C@H]4CCCC[C@H]43)c(OC)c2)cc1
InChIInChI=1S/C25H30N2O5/c1-30-19-10-12-20(13-11-19)32-25(29)26-18-9-14-21(23(16-18)31-2)24(28)27-15-5-7-17-6-3-4-8-22(17)27/h9-14,16-17,22H,3-8,15H2,1-2H3,(H,26,29)/t17-,22-/m1/s1
InChIKeyYGGDVUSFMGXZCX-VGOFRKELSA-N
MW438.52 g/mol
LogP5.11
Rot. Bonds5

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

(4-methoxyphenyl) N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]carbamate (PubChem CID 58707724) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is (4-methoxyphenyl) N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]carbamate.

Molecular Properties

Compound Name(4-methoxyphenyl) N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]carbamate
PubChem CID58707724
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name(4-methoxyphenyl) N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]carbamate
SMILESCOc1ccc(OC(=O)Nc2ccc(C(=O)N3CCC[C@H]4CCCC[C@H]43)c(OC)c2)cc1
InChIInChI=1S/C25H30N2O5/c1-30-19-10-12-20(13-11-19)32-25(29)26-18-9-14-21(23(16-18)31-2)24(28)27-15-5-7-17-6-3-4-8-22(17)27/h9-14,16-17,22H,3-8,15H2,1-2H3,(H,26,29)/t17-,22-/m1/s1
InChIKeyYGGDVUSFMGXZCX-VGOFRKELSA-N
XLogP5.11
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-methoxybenzamide
CID 142924943
N-[4-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-fluorobenzamide
CID 142925292
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
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
(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
cyclopentyl N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]carbamate
CID 58707781
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-amino-5-methoxyphenyl)methanone
CID 65321801
2-cyclohexyl-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-1-carboxamide
CID 112838363
1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 58707801
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-hydroxy-3-methoxyphenyl)methanone
CID 42940489

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]carbamate?
The IUPAC name of (4-methoxyphenyl) N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]carbamate (CID 58707724) is (4-methoxyphenyl) N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]carbamate.
What is the SMILES notation for (4-methoxyphenyl) N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]carbamate?
The canonical SMILES for (4-methoxyphenyl) N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]carbamate is COc1ccc(OC(=O)Nc2ccc(C(=O)N3CCC[C@H]4CCCC[C@H]43)c(OC)c2)cc1.
What is the InChIKey of (4-methoxyphenyl) N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]carbamate?
The InChIKey is YGGDVUSFMGXZCX-VGOFRKELSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-30-19-10-12-20(13-11-19)32-25(29)26-18-9-14-21(23(16-18)31-2)24(28)27-15-5-7-17-6-3-4-8-22(17)27/h9-14,16-17,22H,3-8,15H2,1-2H3,(H,26,29)/t17-,22-/m1/s1.
What are the key properties of (4-methoxyphenyl) N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]carbamate?
(4-methoxyphenyl) N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]carbamate has a molecular weight of 438.52 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]carbamate is sourced from PubChem (CID 58707724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).