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

C31H30Cl2N2O3 — CID 58952409

IUPAC5-[4-[(3S,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-7a-ethyl-3-(hydroxymethyl)-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chlorophenyl]-2-methoxybenzonitrile
SMILESCC[C@@]12CC[C@@H](c3ccc(-c4ccc(OC)c(C#N)c4)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@@H]1[C@@H](CO)NC2=O
InChIInChI=1S/C31H30Cl2N2O3/c1-3-31-13-12-24(28(18-4-8-22(32)9-5-18)29(31)26(17-36)35-30(31)37)23-10-6-20(15-25(23)33)19-7-11-27(38-2)21(14-19)16-34/h4-11,14-15,24,26,28-29,36H,3,12-13,17H2,1-2H3,(H,35,37)/t24-,26+,28-,29-,31+/m0/s1
InChIKeyMECOCHMTWROWHU-BDWPYMAFSA-N
MW549.50 g/mol
LogP6.71
Rot. Bonds6

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

5-[4-[(3S,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-7a-ethyl-3-(hydroxymethyl)-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chlorophenyl]-2-methoxybenzonitrile (PubChem CID 58952409) has the molecular formula C31H30Cl2N2O3 and a molecular weight of 549.50 g/mol. Its IUPAC name is 5-[4-[(3S,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-7a-ethyl-3-(hydroxymethyl)-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chlorophenyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[4-[(3S,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-7a-ethyl-3-(hydroxymethyl)-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chlorophenyl]-2-methoxybenzonitrile
PubChem CID58952409
Molecular FormulaC31H30Cl2N2O3
Molecular Weight549.50 g/mol
Exact Mass548.16
IUPAC Name5-[4-[(3S,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-7a-ethyl-3-(hydroxymethyl)-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chlorophenyl]-2-methoxybenzonitrile
SMILESCC[C@@]12CC[C@@H](c3ccc(-c4ccc(OC)c(C#N)c4)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@@H]1[C@@H](CO)NC2=O
InChIInChI=1S/C31H30Cl2N2O3/c1-3-31-13-12-24(28(18-4-8-22(32)9-5-18)29(31)26(17-36)35-30(31)37)23-10-6-20(15-25(23)33)19-7-11-27(38-2)21(14-19)16-34/h4-11,14-15,24,26,28-29,36H,3,12-13,17H2,1-2H3,(H,35,37)/t24-,26+,28-,29-,31+/m0/s1
InChIKeyMECOCHMTWROWHU-BDWPYMAFSA-N
XLogP6.71
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.50
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

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,7aS)-5-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]-4-(4-chlorophenyl)-7a-ethenyl-3-methyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
CID 143512335
5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-hydroxy-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
CID 25005385
(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
(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
(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
(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
(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
(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,7a-diethyl-3,3a,4,5-tetrahydro-2H-isoindol-1-one
CID 58952381
tert-butyl (1S,3aS,6R,7S,7aR)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3a-ethoxy-1-methyl-3-oxo-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate
CID 91227809
2-methoxyethyl N-[(3aS,6R,7S,7aR)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-oxo-2,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]carbamate
CID 71176169
N-[2-[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-chlorophenoxy]ethyl]propanamide
CID 58952123

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3S,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-7a-ethyl-3-(hydroxymethyl)-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chlorophenyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[4-[(3S,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-7a-ethyl-3-(hydroxymethyl)-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chlorophenyl]-2-methoxybenzonitrile (CID 58952409) is 5-[4-[(3S,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-7a-ethyl-3-(hydroxymethyl)-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chlorophenyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[4-[(3S,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-7a-ethyl-3-(hydroxymethyl)-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chlorophenyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[4-[(3S,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-7a-ethyl-3-(hydroxymethyl)-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chlorophenyl]-2-methoxybenzonitrile is CC[C@@]12CC[C@@H](c3ccc(-c4ccc(OC)c(C#N)c4)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@@H]1[C@@H](CO)NC2=O.
What is the InChIKey of 5-[4-[(3S,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-7a-ethyl-3-(hydroxymethyl)-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chlorophenyl]-2-methoxybenzonitrile?
The InChIKey is MECOCHMTWROWHU-BDWPYMAFSA-N. The full InChI is InChI=1S/C31H30Cl2N2O3/c1-3-31-13-12-24(28(18-4-8-22(32)9-5-18)29(31)26(17-36)35-30(31)37)23-10-6-20(15-25(23)33)19-7-11-27(38-2)21(14-19)16-34/h4-11,14-15,24,26,28-29,36H,3,12-13,17H2,1-2H3,(H,35,37)/t24-,26+,28-,29-,31+/m0/s1.
What are the key properties of 5-[4-[(3S,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-7a-ethyl-3-(hydroxymethyl)-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chlorophenyl]-2-methoxybenzonitrile?
5-[4-[(3S,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-7a-ethyl-3-(hydroxymethyl)-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chlorophenyl]-2-methoxybenzonitrile has a molecular weight of 549.50 g/mol, XLogP of 6.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3S,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-7a-ethyl-3-(hydroxymethyl)-1-oxo-3,3a,4,5,6,7-hexahydro-2H-isoindol-5-yl]-3-chlorophenyl]-2-methoxybenzonitrile is sourced from PubChem (CID 58952409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).