N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-propan-2-ylbenzamide

C18H26N2O — CID 43603743

IUPACN-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)NC2CC[C@H]3CNC[C@H]3C2)cc1
InChIInChI=1S/C18H26N2O/c1-12(2)13-3-5-14(6-4-13)18(21)20-17-8-7-15-10-19-11-16(15)9-17/h3-6,12,15-17,19H,7-11H2,1-2H3,(H,20,21)/t15-,16+,17?/m0/s1
InChIKeyJACYLBKTXOFHNA-RTKIROINSA-N
MW286.42 g/mol
LogP2.93
Rot. Bonds3

About N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-propan-2-ylbenzamide

N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-propan-2-ylbenzamide (PubChem CID 43603743) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-propan-2-ylbenzamide
PubChem CID43603743
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC NameN-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)NC2CC[C@H]3CNC[C@H]3C2)cc1
InChIInChI=1S/C18H26N2O/c1-12(2)13-3-5-14(6-4-13)18(21)20-17-8-7-15-10-19-11-16(15)9-17/h3-6,12,15-17,19H,7-11H2,1-2H3,(H,20,21)/t15-,16+,17?/m0/s1
InChIKeyJACYLBKTXOFHNA-RTKIROINSA-N
XLogP2.93
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-propan-2-ylbenzamide with MolForge

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Related Compounds

4-propan-2-yl-N-[4-[(4-propan-2-ylbenzoyl)amino]cyclohexyl]benzamide
CID 1001424
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-hydroxy-3-methylbenzamide
CID 107675666
N-[4-(2-hydroxyethyl)cyclohexyl]-4-propan-2-ylbenzamide
CID 143724454
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dimethylbenzamide
CID 43603844
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dihydroxybenzamide
CID 104894014
1-N-cyclohexyl-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide
CID 109044795
4-propan-2-yl-N-(1,2,3,4-tetrahydroquinolin-3-yl)benzamide
CID 43823004
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-methylpentanamide
CID 104982241
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,5-dimethylfuran-3-carboxamide
CID 43603808
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-methylcyclopropane-1-carboxamide
CID 43603815
2-[(4-propan-2-ylbenzoyl)amino]-N-pyrrolidin-3-ylthiophene-3-carboxamide
CID 119449720
4-tert-butyl-N-[1-(4-propan-2-ylbenzoyl)piperidin-4-yl]benzamide
CID 108561415

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-propan-2-ylbenzamide?
The IUPAC name of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-propan-2-ylbenzamide (CID 43603743) is N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-propan-2-ylbenzamide.
What is the SMILES notation for N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-propan-2-ylbenzamide?
The canonical SMILES for N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-propan-2-ylbenzamide is CC(C)c1ccc(C(=O)NC2CC[C@H]3CNC[C@H]3C2)cc1.
What is the InChIKey of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-propan-2-ylbenzamide?
The InChIKey is JACYLBKTXOFHNA-RTKIROINSA-N. The full InChI is InChI=1S/C18H26N2O/c1-12(2)13-3-5-14(6-4-13)18(21)20-17-8-7-15-10-19-11-16(15)9-17/h3-6,12,15-17,19H,7-11H2,1-2H3,(H,20,21)/t15-,16+,17?/m0/s1.
What are the key properties of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-propan-2-ylbenzamide?
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-propan-2-ylbenzamide has a molecular weight of 286.42 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-propan-2-ylbenzamide is sourced from PubChem (CID 43603743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).