2-[5-[3-(methylamino)-4-[1-(6-methylcyclohex-2-en-1-yl)heptan-4-yl]cyclohexa-1,5-dien-1-yl]-5-oxopentyl]cyclopentan-1-one

C31H49NO2 — CID 123455969

IUPAC2-[5-[3-(methylamino)-4-[1-(6-methylcyclohex-2-en-1-yl)heptan-4-yl]cyclohexa-1,5-dien-1-yl]-5-oxopentyl]cyclopentan-1-one
SMILESCCCC(CCCC1C=CCCC1C)C1C=CC(C(=O)CCCCC2CCCC2=O)=CC1NC
InChIInChI=1S/C31H49NO2/c1-4-11-25(16-9-15-24-13-6-5-12-23(24)2)28-21-20-27(22-29(28)32-3)31(34)18-8-7-14-26-17-10-19-30(26)33/h6,13,20-26,28-29,32H,4-5,7-12,14-19H2,1-3H3
InChIKeySDTPELCCVNAKTN-UHFFFAOYSA-N
MW467.74 g/mol
LogP7.37
Rot. Bonds14

About 2-[5-[3-(methylamino)-4-[1-(6-methylcyclohex-2-en-1-yl)heptan-4-yl]cyclohexa-1,5-dien-1-yl]-5-oxopentyl]cyclopentan-1-one

2-[5-[3-(methylamino)-4-[1-(6-methylcyclohex-2-en-1-yl)heptan-4-yl]cyclohexa-1,5-dien-1-yl]-5-oxopentyl]cyclopentan-1-one (PubChem CID 123455969) has the molecular formula C31H49NO2 and a molecular weight of 467.74 g/mol. Its IUPAC name is 2-[5-[3-(methylamino)-4-[1-(6-methylcyclohex-2-en-1-yl)heptan-4-yl]cyclohexa-1,5-dien-1-yl]-5-oxopentyl]cyclopentan-1-one.

Molecular Properties

Compound Name2-[5-[3-(methylamino)-4-[1-(6-methylcyclohex-2-en-1-yl)heptan-4-yl]cyclohexa-1,5-dien-1-yl]-5-oxopentyl]cyclopentan-1-one
PubChem CID123455969
Molecular FormulaC31H49NO2
Molecular Weight467.74 g/mol
Exact Mass467.38
IUPAC Name2-[5-[3-(methylamino)-4-[1-(6-methylcyclohex-2-en-1-yl)heptan-4-yl]cyclohexa-1,5-dien-1-yl]-5-oxopentyl]cyclopentan-1-one
SMILESCCCC(CCCC1C=CCCC1C)C1C=CC(C(=O)CCCCC2CCCC2=O)=CC1NC
InChIInChI=1S/C31H49NO2/c1-4-11-25(16-9-15-24-13-6-5-12-23(24)2)28-21-20-27(22-29(28)32-3)31(34)18-8-7-14-26-17-10-19-30(26)33/h6,13,20-26,28-29,32H,4-5,7-12,14-19H2,1-3H3
InChIKeySDTPELCCVNAKTN-UHFFFAOYSA-N
XLogP7.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.74
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[5-[3-(methylamino)-4-[1-(6-methylcyclohex-2-en-1-yl)heptan-4-yl]cyclohexa-1,5-dien-1-yl]-5-oxopentyl]cyclopentan-1-one with MolForge

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Related Compounds

1-[(6S,8R,11R,12S,16S)-7,7,12,16-tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3,14-trienyl]ethanone
CID 10523016
1-[7,7,12,16-Tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),3,14-trienyl]ethanone
CID 85170697
1-[4-(aminomethyl)-6-methylcyclohexa-1,3-dien-1-yl]-10-[[(4Z,6E)-4-ethenyl-12-fluoro-7-methyldodeca-4,6-dienyl]amino]decane-1,6-dione
CID 135225668
4-(7-Butyl-8-oxoundecyl)-5-[3-oxo-2-(propylamino)hexyl]cyclohexa-3,5-diene-1,2-dione
CID 58445888
1-(9-cyclonon-2-en-1-yl-2,3,4,5,6,9-hexahydro-1H-azonin-8-yl)ethanone
CID 67852304
5,6-Dimethyl-1,4a,5,7,7a,11a,11b,11c-octahydrobenzo[c]carbazol-4-one
CID 68860986
1-[(7E)-9-[(2E)-cyclonon-2-en-1-yl]-2,3,4,5,6,9-hexahydro-1H-azonin-8-yl]ethanone
CID 88463442
4a-Methyl-5-[2-[1-methyl-2-[1-(methylamino)ethyl]cyclopentyl]ethyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 91370391
[4-[3-[4-(Cyclohexa-1,3-diene-1-carbonyl)cyclohexa-2,4-dien-1-yl]-5-[4-(cyclohexa-2,4-dien-1-ylamino)cyclohexa-1,5-dien-1-yl]cyclohexen-1-yl]cyclohexa-1,3-dien-1-yl]-cyclohexa-1,5-dien-1-ylmethanone
CID 91559503
1-[4-(1,2,4a,8a-Tetrahydroisoquinolin-4-yl)cyclohexa-1,3-dien-1-yl]ethanone
CID 121466906
5-Ethyl-1-pyrrolidin-2-yldec-1-en-3-one
CID 123649688
(5E,7Z)-3-(1-aminoethyl)-9,11-dimethyl-7-(methylaminomethyl)-12-propylhexadeca-1,5,7-trien-4-one
CID 134449694

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(methylamino)-4-[1-(6-methylcyclohex-2-en-1-yl)heptan-4-yl]cyclohexa-1,5-dien-1-yl]-5-oxopentyl]cyclopentan-1-one?
The IUPAC name of 2-[5-[3-(methylamino)-4-[1-(6-methylcyclohex-2-en-1-yl)heptan-4-yl]cyclohexa-1,5-dien-1-yl]-5-oxopentyl]cyclopentan-1-one (CID 123455969) is 2-[5-[3-(methylamino)-4-[1-(6-methylcyclohex-2-en-1-yl)heptan-4-yl]cyclohexa-1,5-dien-1-yl]-5-oxopentyl]cyclopentan-1-one.
What is the SMILES notation for 2-[5-[3-(methylamino)-4-[1-(6-methylcyclohex-2-en-1-yl)heptan-4-yl]cyclohexa-1,5-dien-1-yl]-5-oxopentyl]cyclopentan-1-one?
The canonical SMILES for 2-[5-[3-(methylamino)-4-[1-(6-methylcyclohex-2-en-1-yl)heptan-4-yl]cyclohexa-1,5-dien-1-yl]-5-oxopentyl]cyclopentan-1-one is CCCC(CCCC1C=CCCC1C)C1C=CC(C(=O)CCCCC2CCCC2=O)=CC1NC.
What is the InChIKey of 2-[5-[3-(methylamino)-4-[1-(6-methylcyclohex-2-en-1-yl)heptan-4-yl]cyclohexa-1,5-dien-1-yl]-5-oxopentyl]cyclopentan-1-one?
The InChIKey is SDTPELCCVNAKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49NO2/c1-4-11-25(16-9-15-24-13-6-5-12-23(24)2)28-21-20-27(22-29(28)32-3)31(34)18-8-7-14-26-17-10-19-30(26)33/h6,13,20-26,28-29,32H,4-5,7-12,14-19H2,1-3H3.
What are the key properties of 2-[5-[3-(methylamino)-4-[1-(6-methylcyclohex-2-en-1-yl)heptan-4-yl]cyclohexa-1,5-dien-1-yl]-5-oxopentyl]cyclopentan-1-one?
2-[5-[3-(methylamino)-4-[1-(6-methylcyclohex-2-en-1-yl)heptan-4-yl]cyclohexa-1,5-dien-1-yl]-5-oxopentyl]cyclopentan-1-one has a molecular weight of 467.74 g/mol, XLogP of 7.37, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(methylamino)-4-[1-(6-methylcyclohex-2-en-1-yl)heptan-4-yl]cyclohexa-1,5-dien-1-yl]-5-oxopentyl]cyclopentan-1-one is sourced from PubChem (CID 123455969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).