ethane;2-methyl-1,3-dihydroisoindole;2-methylisoindole-1,3-dione;1-methylpyrrolidine

C29H47N3O2 — CID 158129896

IUPACethane;2-methyl-1,3-dihydroisoindole;2-methylisoindole-1,3-dione;1-methylpyrrolidine
SMILESCC.CC.CC.CN1C(=O)c2ccccc2C1=O.CN1CCCC1.CN1Cc2ccccc2C1
InChIInChI=1S/C9H7NO2.C9H11N.C5H11N.3C2H6/c1-10-8(11)6-4-2-3-5-7(6)9(10)12;1-10-6-8-4-2-3-5-9(8)7-10;1-6-4-2-3-5-6;3*1-2/h2-5H,1H3;2-5H,6-7H2,1H3;2-5H2,1H3;3*1-2H3
InChIKeyFSQJBODDDFWZKH-UHFFFAOYSA-N
MW469.71 g/mol
LogP6.34
Rot. Bonds

About ethane;2-methyl-1,3-dihydroisoindole;2-methylisoindole-1,3-dione;1-methylpyrrolidine

ethane;2-methyl-1,3-dihydroisoindole;2-methylisoindole-1,3-dione;1-methylpyrrolidine (PubChem CID 158129896) has the molecular formula C29H47N3O2 and a molecular weight of 469.71 g/mol. Its IUPAC name is ethane;2-methyl-1,3-dihydroisoindole;2-methylisoindole-1,3-dione;1-methylpyrrolidine.

Molecular Properties

Compound Nameethane;2-methyl-1,3-dihydroisoindole;2-methylisoindole-1,3-dione;1-methylpyrrolidine
PubChem CID158129896
Molecular FormulaC29H47N3O2
Molecular Weight469.71 g/mol
Exact Mass469.37
IUPAC Nameethane;2-methyl-1,3-dihydroisoindole;2-methylisoindole-1,3-dione;1-methylpyrrolidine
SMILESCC.CC.CC.CN1C(=O)c2ccccc2C1=O.CN1CCCC1.CN1Cc2ccccc2C1
InChIInChI=1S/C9H7NO2.C9H11N.C5H11N.3C2H6/c1-10-8(11)6-4-2-3-5-7(6)9(10)12;1-10-6-8-4-2-3-5-9(8)7-10;1-6-4-2-3-5-6;3*1-2/h2-5H,1H3;2-5H,6-7H2,1H3;2-5H2,1H3;3*1-2H3
InChIKeyFSQJBODDDFWZKH-UHFFFAOYSA-N
XLogP6.34
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.71
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;2-methyl-1,3-dihydroisoindole;2-methylisoindole-1,3-dione;1-methylpyrrolidine with MolForge

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Related Compounds

2-methyl-3,4,5,6,7,8-hexahydro-1H-2-benzazecine
CID 14903383
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CID 153376535
5-(1,3-dihydroisoindol-2-ylmethyl)-2-methylisoindole-1,3-dione
CID 91199484
6-methyl-5,7,8,14-tetrahydrobenzo[e][2]benzazecin-13-one
CID 168786379
ethane;2-(1-methylpiperidin-4-yl)isoindole-1,3-dione
CID 90979720
1-methylpyrrolidine;1H-pyridin-2-one
CID 143796889
ethane;2-methyl-3,4-dihydroisoquinolin-1-one
CID 91447303
1,4-diphenylbenzene;1-methylpiperidine
CID 175507613
methane;2-methyl-3,4-dihydro-1H-isoquinoline
CID 161283116
2-methylisoindole-1,3-dione;pyridine
CID 174877202
ethane;2-methyl-3H-isoindol-1-one;propane
CID 171626915
5-methyl-11,12-dihydrobenzo[c][1]benzazocin-6-one
CID 13447635

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-1,3-dihydroisoindole;2-methylisoindole-1,3-dione;1-methylpyrrolidine?
The IUPAC name of ethane;2-methyl-1,3-dihydroisoindole;2-methylisoindole-1,3-dione;1-methylpyrrolidine (CID 158129896) is ethane;2-methyl-1,3-dihydroisoindole;2-methylisoindole-1,3-dione;1-methylpyrrolidine.
What is the SMILES notation for ethane;2-methyl-1,3-dihydroisoindole;2-methylisoindole-1,3-dione;1-methylpyrrolidine?
The canonical SMILES for ethane;2-methyl-1,3-dihydroisoindole;2-methylisoindole-1,3-dione;1-methylpyrrolidine is CC.CC.CC.CN1C(=O)c2ccccc2C1=O.CN1CCCC1.CN1Cc2ccccc2C1.
What is the InChIKey of ethane;2-methyl-1,3-dihydroisoindole;2-methylisoindole-1,3-dione;1-methylpyrrolidine?
The InChIKey is FSQJBODDDFWZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2.C9H11N.C5H11N.3C2H6/c1-10-8(11)6-4-2-3-5-7(6)9(10)12;1-10-6-8-4-2-3-5-9(8)7-10;1-6-4-2-3-5-6;3*1-2/h2-5H,1H3;2-5H,6-7H2,1H3;2-5H2,1H3;3*1-2H3.
What are the key properties of ethane;2-methyl-1,3-dihydroisoindole;2-methylisoindole-1,3-dione;1-methylpyrrolidine?
ethane;2-methyl-1,3-dihydroisoindole;2-methylisoindole-1,3-dione;1-methylpyrrolidine has a molecular weight of 469.71 g/mol, XLogP of 6.34, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-1,3-dihydroisoindole;2-methylisoindole-1,3-dione;1-methylpyrrolidine is sourced from PubChem (CID 158129896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).