1-[[(3aR,6R,7S,7aS)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methyl]-3-cyclohexylurea

C28H32Cl3N3O2 — CID 143512145

IUPAC1-[[(3aR,6R,7S,7aS)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methyl]-3-cyclohexylurea
SMILESO=C(NC[C@@]12CC[C@@H](c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@@H]1CNC2=O)NC1CCCCC1
InChIInChI=1S/C28H32Cl3N3O2/c29-18-8-6-17(7-9-18)25-22(21-11-10-19(30)14-24(21)31)12-13-28(23(25)15-32-26(28)35)16-33-27(36)34-20-4-2-1-3-5-20/h6-11,14,20,22-23,25H,1-5,12-13,15-16H2,(H,32,35)(H2,33,34,36)/t22-,23-,25-,28-/m0/s1
InChIKeyAYGWSSLZXWXSNB-UNWVGDKSSA-N
MW548.94 g/mol
LogP6.67
Rot. Bonds5

About 1-[[(3aR,6R,7S,7aS)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methyl]-3-cyclohexylurea

1-[[(3aR,6R,7S,7aS)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methyl]-3-cyclohexylurea (PubChem CID 143512145) has the molecular formula C28H32Cl3N3O2 and a molecular weight of 548.94 g/mol. Its IUPAC name is 1-[[(3aR,6R,7S,7aS)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methyl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[[(3aR,6R,7S,7aS)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methyl]-3-cyclohexylurea
PubChem CID143512145
Molecular FormulaC28H32Cl3N3O2
Molecular Weight548.94 g/mol
Exact Mass547.16
IUPAC Name1-[[(3aR,6R,7S,7aS)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methyl]-3-cyclohexylurea
SMILESO=C(NC[C@@]12CC[C@@H](c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@@H]1CNC2=O)NC1CCCCC1
InChIInChI=1S/C28H32Cl3N3O2/c29-18-8-6-17(7-9-18)25-22(21-11-10-19(30)14-24(21)31)12-13-28(23(25)15-32-26(28)35)16-33-27(36)34-20-4-2-1-3-5-20/h6-11,14,20,22-23,25H,1-5,12-13,15-16H2,(H,32,35)(H2,33,34,36)/t22-,23-,25-,28-/m0/s1
InChIKeyAYGWSSLZXWXSNB-UNWVGDKSSA-N
XLogP6.67
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.94
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 1-[[(3aR,6R,7S,7aS)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methyl]-3-cyclohexylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,4S,5R,7aS)-7a-amino-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
CID 58952291
(3aS,4S,5R,7aS)-5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-[(3,4-difluorophenyl)methyl]-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
CID 58952248
5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-hydroxy-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
CID 25005385
4-[(3aR,4R,5S,7aS)-4-(4-chlorophenyl)-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chlorobenzonitrile
CID 58952174
(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-7a-propyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
CID 58952292
(3R,3aS,4S,5R,7aR)-7a-acetyl-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
CID 58952305
(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
CID 58952097
2-(cyclohexylcarbamoylamino)-N-(2,4-dichlorophenyl)acetamide
CID 113001281
(3R,3aS,4S,5R,7aR)-5-[2-chloro-4-(2-oxopropoxy)phenyl]-4-(4-chlorophenyl)-7a-ethyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
CID 58952581
1-cyclohexyl-3-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]urea
CID 100744347
1-(2-amino-4-chlorophenyl)-3-cyclohexylurea
CID 16771427
1-[(4-chlorophenyl)methyl]-3-piperidin-3-ylurea
CID 117235602

Frequently Asked Questions

What is the IUPAC name of 1-[[(3aR,6R,7S,7aS)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methyl]-3-cyclohexylurea?
The IUPAC name of 1-[[(3aR,6R,7S,7aS)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methyl]-3-cyclohexylurea (CID 143512145) is 1-[[(3aR,6R,7S,7aS)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methyl]-3-cyclohexylurea.
What is the SMILES notation for 1-[[(3aR,6R,7S,7aS)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methyl]-3-cyclohexylurea?
The canonical SMILES for 1-[[(3aR,6R,7S,7aS)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methyl]-3-cyclohexylurea is O=C(NC[C@@]12CC[C@@H](c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@@H]1CNC2=O)NC1CCCCC1.
What is the InChIKey of 1-[[(3aR,6R,7S,7aS)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methyl]-3-cyclohexylurea?
The InChIKey is AYGWSSLZXWXSNB-UNWVGDKSSA-N. The full InChI is InChI=1S/C28H32Cl3N3O2/c29-18-8-6-17(7-9-18)25-22(21-11-10-19(30)14-24(21)31)12-13-28(23(25)15-32-26(28)35)16-33-27(36)34-20-4-2-1-3-5-20/h6-11,14,20,22-23,25H,1-5,12-13,15-16H2,(H,32,35)(H2,33,34,36)/t22-,23-,25-,28-/m0/s1.
What are the key properties of 1-[[(3aR,6R,7S,7aS)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methyl]-3-cyclohexylurea?
1-[[(3aR,6R,7S,7aS)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methyl]-3-cyclohexylurea has a molecular weight of 548.94 g/mol, XLogP of 6.67, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3aR,6R,7S,7aS)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]methyl]-3-cyclohexylurea is sourced from PubChem (CID 143512145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).