4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(2-pyridin-2-ylethyl)benzamide

C31H33Cl2N3O2 — CID 58952158

IUPAC4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(2-pyridin-2-ylethyl)benzamide
SMILESC[C@H]1NC(=O)[C@]2(C)CC[C@@H](c3ccc(C(=O)N(C)CCc4ccccn4)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@H]12
InChIInChI=1S/C31H33Cl2N3O2/c1-19-28-27(20-7-10-22(32)11-8-20)25(13-15-31(28,2)30(38)35-19)24-12-9-21(18-26(24)33)29(37)36(3)17-14-23-6-4-5-16-34-23/h4-12,16,18-19,25,27-28H,13-15,17H2,1-3H3,(H,35,38)/t19-,25+,27+,28+,31-/m1/s1
InChIKeySGMQJJFPJOTGMB-GJZAMUTQSA-N
MW550.53 g/mol
LogP6.51
Rot. Bonds6

About 4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(2-pyridin-2-ylethyl)benzamide

4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(2-pyridin-2-ylethyl)benzamide (PubChem CID 58952158) has the molecular formula C31H33Cl2N3O2 and a molecular weight of 550.53 g/mol. Its IUPAC name is 4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(2-pyridin-2-ylethyl)benzamide.

Molecular Properties

Compound Name4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(2-pyridin-2-ylethyl)benzamide
PubChem CID58952158
Molecular FormulaC31H33Cl2N3O2
Molecular Weight550.53 g/mol
Exact Mass549.19
IUPAC Name4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(2-pyridin-2-ylethyl)benzamide
SMILESC[C@H]1NC(=O)[C@]2(C)CC[C@@H](c3ccc(C(=O)N(C)CCc4ccccn4)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@H]12
InChIInChI=1S/C31H33Cl2N3O2/c1-19-28-27(20-7-10-22(32)11-8-20)25(13-15-31(28,2)30(38)35-19)24-12-9-21(18-26(24)33)29(37)36(3)17-14-23-6-4-5-16-34-23/h4-12,16,18-19,25,27-28H,13-15,17H2,1-3H3,(H,35,38)/t19-,25+,27+,28+,31-/m1/s1
InChIKeySGMQJJFPJOTGMB-GJZAMUTQSA-N
XLogP6.51
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.53
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(2-pyridin-2-ylethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(2-pyridin-2-ylethyl)benzamide?
The IUPAC name of 4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(2-pyridin-2-ylethyl)benzamide (CID 58952158) is 4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(2-pyridin-2-ylethyl)benzamide.
What is the SMILES notation for 4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(2-pyridin-2-ylethyl)benzamide?
The canonical SMILES for 4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(2-pyridin-2-ylethyl)benzamide is C[C@H]1NC(=O)[C@]2(C)CC[C@@H](c3ccc(C(=O)N(C)CCc4ccccn4)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@H]12.
What is the InChIKey of 4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(2-pyridin-2-ylethyl)benzamide?
The InChIKey is SGMQJJFPJOTGMB-GJZAMUTQSA-N. The full InChI is InChI=1S/C31H33Cl2N3O2/c1-19-28-27(20-7-10-22(32)11-8-20)25(13-15-31(28,2)30(38)35-19)24-12-9-21(18-26(24)33)29(37)36(3)17-14-23-6-4-5-16-34-23/h4-12,16,18-19,25,27-28H,13-15,17H2,1-3H3,(H,35,38)/t19-,25+,27+,28+,31-/m1/s1.
What are the key properties of 4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(2-pyridin-2-ylethyl)benzamide?
4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(2-pyridin-2-ylethyl)benzamide has a molecular weight of 550.53 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-3,7a-dimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chloro-N-methyl-N-(2-pyridin-2-ylethyl)benzamide is sourced from PubChem (CID 58952158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).