(3R,3aS,4S,5R,7aS)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-7a-[(3-isocyanophenyl)methyl]-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one

C29H25Cl3N2O — CID 58952521

IUPAC(3R,3aS,4S,5R,7aS)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-7a-[(3-isocyanophenyl)methyl]-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
SMILES[C-]#[N+]c1cccc(C[C@@]23CC[C@@H](c4ccc(Cl)cc4Cl)[C@H](c4ccc(Cl)cc4)[C@@H]2[C@@H](C)NC3=O)c1
InChIInChI=1S/C29H25Cl3N2O/c1-17-27-26(19-6-8-20(30)9-7-19)24(23-11-10-21(31)15-25(23)32)12-13-29(27,28(35)34-17)16-18-4-3-5-22(14-18)33-2/h3-11,14-15,17,24,26-27H,12-13,16H2,1H3,(H,34,35)/t17-,24+,26+,27+,29+/m1/s1
InChIKeyCSBXTGCYJHDPHC-IFHGFGJHSA-N
MW523.89 g/mol
LogP8.22
Rot. Bonds4

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

(3R,3aS,4S,5R,7aS)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-7a-[(3-isocyanophenyl)methyl]-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one (PubChem CID 58952521) has the molecular formula C29H25Cl3N2O and a molecular weight of 523.89 g/mol. Its IUPAC name is (3R,3aS,4S,5R,7aS)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-7a-[(3-isocyanophenyl)methyl]-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one.

Molecular Properties

Compound Name(3R,3aS,4S,5R,7aS)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-7a-[(3-isocyanophenyl)methyl]-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
PubChem CID58952521
Molecular FormulaC29H25Cl3N2O
Molecular Weight523.89 g/mol
Exact Mass522.10
IUPAC Name(3R,3aS,4S,5R,7aS)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-7a-[(3-isocyanophenyl)methyl]-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
SMILES[C-]#[N+]c1cccc(C[C@@]23CC[C@@H](c4ccc(Cl)cc4Cl)[C@H](c4ccc(Cl)cc4)[C@@H]2[C@@H](C)NC3=O)c1
InChIInChI=1S/C29H25Cl3N2O/c1-17-27-26(19-6-8-20(30)9-7-19)24(23-11-10-21(31)15-25(23)32)12-13-29(27,28(35)34-17)16-18-4-3-5-22(14-18)33-2/h3-11,14-15,17,24,26-27H,12-13,16H2,1H3,(H,34,35)/t17-,24+,26+,27+,29+/m1/s1
InChIKeyCSBXTGCYJHDPHC-IFHGFGJHSA-N
XLogP8.22
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.89
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4S,5R,7aS)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-7a-[(3-isocyanophenyl)methyl]-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one?
The IUPAC name of (3R,3aS,4S,5R,7aS)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-7a-[(3-isocyanophenyl)methyl]-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one (CID 58952521) is (3R,3aS,4S,5R,7aS)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-7a-[(3-isocyanophenyl)methyl]-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one.
What is the SMILES notation for (3R,3aS,4S,5R,7aS)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-7a-[(3-isocyanophenyl)methyl]-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one?
The canonical SMILES for (3R,3aS,4S,5R,7aS)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-7a-[(3-isocyanophenyl)methyl]-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one is [C-]#[N+]c1cccc(C[C@@]23CC[C@@H](c4ccc(Cl)cc4Cl)[C@H](c4ccc(Cl)cc4)[C@@H]2[C@@H](C)NC3=O)c1.
What is the InChIKey of (3R,3aS,4S,5R,7aS)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-7a-[(3-isocyanophenyl)methyl]-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one?
The InChIKey is CSBXTGCYJHDPHC-IFHGFGJHSA-N. The full InChI is InChI=1S/C29H25Cl3N2O/c1-17-27-26(19-6-8-20(30)9-7-19)24(23-11-10-21(31)15-25(23)32)12-13-29(27,28(35)34-17)16-18-4-3-5-22(14-18)33-2/h3-11,14-15,17,24,26-27H,12-13,16H2,1H3,(H,34,35)/t17-,24+,26+,27+,29+/m1/s1.
What are the key properties of (3R,3aS,4S,5R,7aS)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-7a-[(3-isocyanophenyl)methyl]-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one?
(3R,3aS,4S,5R,7aS)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-7a-[(3-isocyanophenyl)methyl]-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one has a molecular weight of 523.89 g/mol, XLogP of 8.22, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4S,5R,7aS)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-7a-[(3-isocyanophenyl)methyl]-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one is sourced from PubChem (CID 58952521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).