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

C23H32ClN3O2 — CID 58707624

IUPAC1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-3-cyclohexylurea
SMILESO=C(Nc1ccc(C(=O)N2CC[C@H]3CCCC[C@H]3C2)c(Cl)c1)NC1CCCCC1
InChIInChI=1S/C23H32ClN3O2/c24-21-14-19(26-23(29)25-18-8-2-1-3-9-18)10-11-20(21)22(28)27-13-12-16-6-4-5-7-17(16)15-27/h10-11,14,16-18H,1-9,12-13,15H2,(H2,25,26,29)/t16-,17+/m1/s1
InChIKeyBNUVGNGNRQQINI-SJORKVTESA-N
MW417.98 g/mol
LogP5.45
Rot. Bonds3

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

1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-3-cyclohexylurea (PubChem CID 58707624) has the molecular formula C23H32ClN3O2 and a molecular weight of 417.98 g/mol. Its IUPAC name is 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-3-cyclohexylurea
PubChem CID58707624
Molecular FormulaC23H32ClN3O2
Molecular Weight417.98 g/mol
Exact Mass417.22
IUPAC Name1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-3-cyclohexylurea
SMILESO=C(Nc1ccc(C(=O)N2CC[C@H]3CCCC[C@H]3C2)c(Cl)c1)NC1CCCCC1
InChIInChI=1S/C23H32ClN3O2/c24-21-14-19(26-23(29)25-18-8-2-1-3-9-18)10-11-20(21)22(28)27-13-12-16-6-4-5-7-17(16)15-27/h10-11,14,16-18H,1-9,12-13,15H2,(H2,25,26,29)/t16-,17+/m1/s1
InChIKeyBNUVGNGNRQQINI-SJORKVTESA-N
XLogP5.45
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.98
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

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
1-(3-chloro-4-methylphenyl)-3-cycloheptylurea
CID 73352041
N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-4-pentoxybenzamide
CID 58707689
2-chloro-N-cyclohexyl-5-(cyclohexylcarbamoylamino)benzamide
CID 17188470
N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-4-hexylbenzamide
CID 58708035
1-(3-amino-4-chlorophenyl)-3-cyclohexylurea
CID 16776834
2-chloro-4-(oxan-4-ylcarbamoylamino)benzoic acid
CID 61399256
N-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119319693
1-(4-chlorophenyl)-3-cyclododecylurea
CID 19165021
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
1-(3-chloro-4-methylphenyl)-3-cyclopropylurea
CID 6469220

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-chlorophenyl]-3-cyclohexylurea?
The IUPAC name of 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-3-cyclohexylurea (CID 58707624) is 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-3-cyclohexylurea.
What is the SMILES notation for 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-3-cyclohexylurea?
The canonical SMILES for 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-3-cyclohexylurea is O=C(Nc1ccc(C(=O)N2CC[C@H]3CCCC[C@H]3C2)c(Cl)c1)NC1CCCCC1.
What is the InChIKey of 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-3-cyclohexylurea?
The InChIKey is BNUVGNGNRQQINI-SJORKVTESA-N. The full InChI is InChI=1S/C23H32ClN3O2/c24-21-14-19(26-23(29)25-18-8-2-1-3-9-18)10-11-20(21)22(28)27-13-12-16-6-4-5-7-17(16)15-27/h10-11,14,16-18H,1-9,12-13,15H2,(H2,25,26,29)/t16-,17+/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-chlorophenyl]-3-cyclohexylurea?
1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-3-cyclohexylurea has a molecular weight of 417.98 g/mol, XLogP of 5.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 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-chlorophenyl]-3-cyclohexylurea is sourced from PubChem (CID 58707624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).