1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-3-[(4-methoxyphenyl)methyl]urea

C26H33N3O4 — CID 58707801

IUPAC1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-3-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)Nc2ccc(C(=O)N3CC[C@H]4CCCC[C@H]4C3)c(OC)c2)cc1
InChIInChI=1S/C26H33N3O4/c1-32-22-10-7-18(8-11-22)16-27-26(31)28-21-9-12-23(24(15-21)33-2)25(30)29-14-13-19-5-3-4-6-20(19)17-29/h7-12,15,19-20H,3-6,13-14,16-17H2,1-2H3,(H2,27,28,31)/t19-,20+/m1/s1
InChIKeyNGJIQOXDTLQPAO-UXHICEINSA-N
MW451.57 g/mol
LogP4.68
Rot. Bonds6

About 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-3-[(4-methoxyphenyl)methyl]urea

1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-3-[(4-methoxyphenyl)methyl]urea (PubChem CID 58707801) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-3-[(4-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-3-[(4-methoxyphenyl)methyl]urea
PubChem CID58707801
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Name1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-3-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)Nc2ccc(C(=O)N3CC[C@H]4CCCC[C@H]4C3)c(OC)c2)cc1
InChIInChI=1S/C26H33N3O4/c1-32-22-10-7-18(8-11-22)16-27-26(31)28-21-9-12-23(24(15-21)33-2)25(30)29-14-13-19-5-3-4-6-20(19)17-29/h7-12,15,19-20H,3-6,13-14,16-17H2,1-2H3,(H2,27,28,31)/t19-,20+/m1/s1
InChIKeyNGJIQOXDTLQPAO-UXHICEINSA-N
XLogP4.68
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-3-[(4-methoxyphenyl)methyl]urea with MolForge

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Related Compounds

1-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-3-(3-methoxyphenyl)urea
CID 142925279
cyclopentyl N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]carbamate
CID 58707781
N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-2-methoxybenzamide
CID 58707598
ethane;(4-methylphenyl) 2-[4-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]acetate
CID 142925051
(4aR,8aR)-N-[(4-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
CID 8724716
1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-3-(3-methoxyphenyl)urea
CID 58707774
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-bromo-5-methoxyphenyl)methanone
CID 60630518
(4-methoxyphenyl) N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]carbamate
CID 58707724
N-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-4-methoxybenzamide
CID 142924943
1-[4-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-3-methoxyphenyl]-3-butylurea
CID 142924949
(2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 11931788
1-[(4-methoxyphenyl)methyl]-3-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]urea
CID 1243878

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-3-[(4-methoxyphenyl)methyl]urea?
The IUPAC name of 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) is 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-3-[(4-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-3-[(4-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-3-[(4-methoxyphenyl)methyl]urea is COc1ccc(CNC(=O)Nc2ccc(C(=O)N3CC[C@H]4CCCC[C@H]4C3)c(OC)c2)cc1.
What is the InChIKey of 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-3-[(4-methoxyphenyl)methyl]urea?
The InChIKey is NGJIQOXDTLQPAO-UXHICEINSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-32-22-10-7-18(8-11-22)16-27-26(31)28-21-9-12-23(24(15-21)33-2)25(30)29-14-13-19-5-3-4-6-20(19)17-29/h7-12,15,19-20H,3-6,13-14,16-17H2,1-2H3,(H2,27,28,31)/t19-,20+/m1/s1.
What are the key properties of 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-3-[(4-methoxyphenyl)methyl]urea?
1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-3-[(4-methoxyphenyl)methyl]urea has a molecular weight of 451.57 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-3-[(4-methoxyphenyl)methyl]urea is sourced from PubChem (CID 58707801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).