2-[3-(dimethylamino)propyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-3a,4,7,7a-tetrahydro-3H-isoindol-1-one

C24H40N2O2 — CID 163612844

IUPAC2-[3-(dimethylamino)propyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-3a,4,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCC(C)=CCC/C(C)=C/CCC1=CCC2C(=O)N(CCCN(C)C)C(O)C2C1
InChIInChI=1S/C24H40N2O2/c1-18(2)9-6-10-19(3)11-7-12-20-13-14-21-22(17-20)24(28)26(23(21)27)16-8-15-25(4)5/h9,11,13,21-22,24,28H,6-8,10,12,14-17H2,1-5H3/b19-11+
InChIKeyHHKXSIPALXKKLM-YBFXNURJSA-N
MW388.60 g/mol
LogP4.52
Rot. Bonds10

About 2-[3-(dimethylamino)propyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-3a,4,7,7a-tetrahydro-3H-isoindol-1-one

2-[3-(dimethylamino)propyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-3a,4,7,7a-tetrahydro-3H-isoindol-1-one (PubChem CID 163612844) has the molecular formula C24H40N2O2 and a molecular weight of 388.60 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-3a,4,7,7a-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-(dimethylamino)propyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-3a,4,7,7a-tetrahydro-3H-isoindol-1-one
PubChem CID163612844
Molecular FormulaC24H40N2O2
Molecular Weight388.60 g/mol
Exact Mass388.31
IUPAC Name2-[3-(dimethylamino)propyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-3a,4,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCC(C)=CCC/C(C)=C/CCC1=CCC2C(=O)N(CCCN(C)C)C(O)C2C1
InChIInChI=1S/C24H40N2O2/c1-18(2)9-6-10-19(3)11-7-12-20-13-14-21-22(17-20)24(28)26(23(21)27)16-8-15-25(4)5/h9,11,13,21-22,24,28H,6-8,10,12,14-17H2,1-5H3/b19-11+
InChIKeyHHKXSIPALXKKLM-YBFXNURJSA-N
XLogP4.52
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.60
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Hydroxy-1-methyl-4-(4-methylcyclohex-2-en-1-yl)pyrrolidin-2-one
CID 161405841
3-Hydroxy-4-methyl-4-azatricyclo[6.2.1.02,6]undec-8(11)-en-5-one
CID 164107322
3-[2-(3-ethyl-12,13-dimethylnonadecan-3-yl)-3-hydroxy-7-methyl-1-oxo-3a,4,5,7a-tetrahydro-3H-isoindol-5-yl]-1-nonylpyrrolidine-2,5-dione
CID 170380737
2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-pyrrolidin-1-ylethanone
CID 38030183
2-[4-(Hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-1-pyrrolidin-1-ylethanone
CID 85500850
(3aS,4S,7aR)-6-hexyl-4-[(1R)-1-hydroxyhexyl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 101452079
(3aS,4S,7aR)-6-hexyl-4-[(1S)-1-hydroxyhexyl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 101452080
3-(Hydroxymethyl)-1-pyrrolidin-1-yltridec-12-en-1-one
CID 102352504

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-3a,4,7,7a-tetrahydro-3H-isoindol-1-one?
The IUPAC name of 2-[3-(dimethylamino)propyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-3a,4,7,7a-tetrahydro-3H-isoindol-1-one (CID 163612844) is 2-[3-(dimethylamino)propyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-3a,4,7,7a-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-(dimethylamino)propyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-3a,4,7,7a-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for 2-[3-(dimethylamino)propyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-3a,4,7,7a-tetrahydro-3H-isoindol-1-one is CC(C)=CCC/C(C)=C/CCC1=CCC2C(=O)N(CCCN(C)C)C(O)C2C1.
What is the InChIKey of 2-[3-(dimethylamino)propyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-3a,4,7,7a-tetrahydro-3H-isoindol-1-one?
The InChIKey is HHKXSIPALXKKLM-YBFXNURJSA-N. The full InChI is InChI=1S/C24H40N2O2/c1-18(2)9-6-10-19(3)11-7-12-20-13-14-21-22(17-20)24(28)26(23(21)27)16-8-15-25(4)5/h9,11,13,21-22,24,28H,6-8,10,12,14-17H2,1-5H3/b19-11+.
What are the key properties of 2-[3-(dimethylamino)propyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-3a,4,7,7a-tetrahydro-3H-isoindol-1-one?
2-[3-(dimethylamino)propyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-3a,4,7,7a-tetrahydro-3H-isoindol-1-one has a molecular weight of 388.60 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-3a,4,7,7a-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 163612844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).