3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one

C19H24N2O2 — CID 133138568

IUPAC3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one
SMILESCC1=CC[C@H]2CN(C(=O)c3c(C)[nH]c4c3C(=O)CCC4)C[C@H]2C1
InChIInChI=1S/C19H24N2O2/c1-11-6-7-13-9-21(10-14(13)8-11)19(23)17-12(2)20-15-4-3-5-16(22)18(15)17/h6,13-14,20H,3-5,7-10H2,1-2H3/t13-,14+/m0/s1
InChIKeyHRXOCLNYWBPWAI-UONOGXRCSA-N
MW312.41 g/mol
LogP3.27
Rot. Bonds1

About 3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one

3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one (PubChem CID 133138568) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is 3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one.

Molecular Properties

Compound Name3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one
PubChem CID133138568
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one
SMILESCC1=CC[C@H]2CN(C(=O)c3c(C)[nH]c4c3C(=O)CCC4)C[C@H]2C1
InChIInChI=1S/C19H24N2O2/c1-11-6-7-13-9-21(10-14(13)8-11)19(23)17-12(2)20-15-4-3-5-16(22)18(15)17/h6,13-14,20H,3-5,7-10H2,1-2H3/t13-,14+/m0/s1
InChIKeyHRXOCLNYWBPWAI-UONOGXRCSA-N
XLogP3.27
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one
CID 56874518
[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
CID 133267483
(5R)-3-methyl-9-(2-methyl-4-oxo-1,5,6,7-tetrahydroindole-3-carbonyl)-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95707112
2-[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one
CID 172659470
2-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one
CID 35814605
(5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-(2-methylsulfanyl-3-pyridinyl)methanone
CID 156609290
[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-methoxypyrimidin-5-yl)methanone
CID 56865135
N-[(3S)-1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2-methyl-4-oxo-1,5,6,7-tetrahydroindole-3-carboxamide
CID 95711318
1-[2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione
CID 91796498
1-[3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-3-oxopropyl]pyridin-2-one
CID 133110656
[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[4-(2-hydroxyethylsulfanyl)phenyl]methanone
CID 91791890
2-[(3S,5R)-3-amino-5-hydroxypiperidine-1-carbonyl]-3-methyl-1,5,6,7-tetrahydroindol-4-one
CID 146039153

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one?
The IUPAC name of 3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one (CID 133138568) is 3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one.
What is the SMILES notation for 3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one?
The canonical SMILES for 3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one is CC1=CC[C@H]2CN(C(=O)c3c(C)[nH]c4c3C(=O)CCC4)C[C@H]2C1.
What is the InChIKey of 3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one?
The InChIKey is HRXOCLNYWBPWAI-UONOGXRCSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-11-6-7-13-9-21(10-14(13)8-11)19(23)17-12(2)20-15-4-3-5-16(22)18(15)17/h6,13-14,20H,3-5,7-10H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of 3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one?
3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one has a molecular weight of 312.41 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one is sourced from PubChem (CID 133138568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).