(3aS,7aR)-N,N-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide

C11H18N2O — CID 131162769

IUPAC(3aS,7aR)-N,N-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
SMILESCN(C)C(=O)N1C[C@H]2CC=CC[C@H]2C1
InChIInChI=1S/C11H18N2O/c1-12(2)11(14)13-7-9-5-3-4-6-10(9)8-13/h3-4,9-10H,5-8H2,1-2H3/t9-,10+
InChIKeyWBHBHKLKUPNVHA-AOOOYVTPSA-N
MW194.28 g/mol
LogP1.57
Rot. Bonds

About (3aS,7aR)-N,N-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide

(3aS,7aR)-N,N-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide (PubChem CID 131162769) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is (3aS,7aR)-N,N-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide.

Molecular Properties

Compound Name(3aS,7aR)-N,N-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
PubChem CID131162769
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name(3aS,7aR)-N,N-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
SMILESCN(C)C(=O)N1C[C@H]2CC=CC[C@H]2C1
InChIInChI=1S/C11H18N2O/c1-12(2)11(14)13-7-9-5-3-4-6-10(9)8-13/h3-4,9-10H,5-8H2,1-2H3/t9-,10+
InChIKeyWBHBHKLKUPNVHA-AOOOYVTPSA-N
XLogP1.57
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-N,N-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The IUPAC name of (3aS,7aR)-N,N-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide (CID 131162769) is (3aS,7aR)-N,N-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide.
What is the SMILES notation for (3aS,7aR)-N,N-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The canonical SMILES for (3aS,7aR)-N,N-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide is CN(C)C(=O)N1C[C@H]2CC=CC[C@H]2C1.
What is the InChIKey of (3aS,7aR)-N,N-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The InChIKey is WBHBHKLKUPNVHA-AOOOYVTPSA-N. The full InChI is InChI=1S/C11H18N2O/c1-12(2)11(14)13-7-9-5-3-4-6-10(9)8-13/h3-4,9-10H,5-8H2,1-2H3/t9-,10+.
What are the key properties of (3aS,7aR)-N,N-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
(3aS,7aR)-N,N-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide has a molecular weight of 194.28 g/mol, XLogP of 1.57, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-N,N-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide is sourced from PubChem (CID 131162769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).