(3aS,7R,7aR)-N-(2,4-dichlorophenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide

C17H22Cl2N2O2 — CID 135093201

IUPAC(3aS,7R,7aR)-N-(2,4-dichlorophenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide
SMILESCC[C@@]1(O)CCC[C@@H]2CN(C(=O)Nc3ccc(Cl)cc3Cl)C[C@@H]21
InChIInChI=1S/C17H22Cl2N2O2/c1-2-17(23)7-3-4-11-9-21(10-13(11)17)16(22)20-15-6-5-12(18)8-14(15)19/h5-6,8,11,13,23H,2-4,7,9-10H2,1H3,(H,20,22)/t11-,13+,17-/m1/s1
InChIKeyOIWFZCMBLONALY-BTJLNZGRSA-N
MW357.28 g/mol
LogP4.40
Rot. Bonds2

About (3aS,7R,7aR)-N-(2,4-dichlorophenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide

(3aS,7R,7aR)-N-(2,4-dichlorophenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide (PubChem CID 135093201) has the molecular formula C17H22Cl2N2O2 and a molecular weight of 357.28 g/mol. Its IUPAC name is (3aS,7R,7aR)-N-(2,4-dichlorophenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide.

Molecular Properties

Compound Name(3aS,7R,7aR)-N-(2,4-dichlorophenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide
PubChem CID135093201
Molecular FormulaC17H22Cl2N2O2
Molecular Weight357.28 g/mol
Exact Mass356.11
IUPAC Name(3aS,7R,7aR)-N-(2,4-dichlorophenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide
SMILESCC[C@@]1(O)CCC[C@@H]2CN(C(=O)Nc3ccc(Cl)cc3Cl)C[C@@H]21
InChIInChI=1S/C17H22Cl2N2O2/c1-2-17(23)7-3-4-11-9-21(10-13(11)17)16(22)20-15-6-5-12(18)8-14(15)19/h5-6,8,11,13,23H,2-4,7,9-10H2,1H3,(H,20,22)/t11-,13+,17-/m1/s1
InChIKeyOIWFZCMBLONALY-BTJLNZGRSA-N
XLogP4.40
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3aS,7R,7aR)-N-(4-chloro-2-methylphenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide
CID 135108794
(3aS,7R,7aR)-N-(2-ethoxyphenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide
CID 135090676
N-(2,4-dichlorophenyl)-3-methylpiperidine-1-carboxamide
CID 4591854
[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(3-chloro-5-methoxyphenyl)methanone
CID 135111944
N-[3-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]phenyl]-2-methylpropanamide
CID 135097797
(3R)-1-[(2,4-dichlorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120293
(4R,5R)-N-(2,4-dichlorophenyl)-4-methoxy-7-azaspiro[4.5]decane-7-carboxamide
CID 135112734
(4aS,8aS)-N-(2-chloro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944346
4-cyclopentyl-N-(2,4-dichlorophenyl)piperazine-1-carboxamide
CID 17185083
1-[(2,4-dichlorophenyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 63123416
1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methylphenoxy)ethanone
CID 135090763
(4aR,8aR)-N-(5-chloro-2-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944871

Frequently Asked Questions

What is the IUPAC name of (3aS,7R,7aR)-N-(2,4-dichlorophenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide?
The IUPAC name of (3aS,7R,7aR)-N-(2,4-dichlorophenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide (CID 135093201) is (3aS,7R,7aR)-N-(2,4-dichlorophenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide.
What is the SMILES notation for (3aS,7R,7aR)-N-(2,4-dichlorophenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide?
The canonical SMILES for (3aS,7R,7aR)-N-(2,4-dichlorophenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide is CC[C@@]1(O)CCC[C@@H]2CN(C(=O)Nc3ccc(Cl)cc3Cl)C[C@@H]21.
What is the InChIKey of (3aS,7R,7aR)-N-(2,4-dichlorophenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide?
The InChIKey is OIWFZCMBLONALY-BTJLNZGRSA-N. The full InChI is InChI=1S/C17H22Cl2N2O2/c1-2-17(23)7-3-4-11-9-21(10-13(11)17)16(22)20-15-6-5-12(18)8-14(15)19/h5-6,8,11,13,23H,2-4,7,9-10H2,1H3,(H,20,22)/t11-,13+,17-/m1/s1.
What are the key properties of (3aS,7R,7aR)-N-(2,4-dichlorophenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide?
(3aS,7R,7aR)-N-(2,4-dichlorophenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide has a molecular weight of 357.28 g/mol, XLogP of 4.40, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,7aR)-N-(2,4-dichlorophenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide is sourced from PubChem (CID 135093201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).