5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-butyl-N-(cyclohexa-1,5-dien-1-ylmethyl)-5-oxopentanamide

C25H40N2O2 — CID 91341377

IUPAC5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-butyl-N-(cyclohexa-1,5-dien-1-ylmethyl)-5-oxopentanamide
SMILESCCCCN(CC1=CCCC=C1)C(=O)CCCC(=O)N1CCCC2CCCCC21
InChIInChI=1S/C25H40N2O2/c1-2-3-18-26(20-21-11-5-4-6-12-21)24(28)16-9-17-25(29)27-19-10-14-22-13-7-8-15-23(22)27/h5,11-12,22-23H,2-4,6-10,13-20H2,1H3
InChIKeyKNPVBMKIUJHNIK-UHFFFAOYSA-N
MW400.61 g/mol
LogP5.24
Rot. Bonds9

About 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-butyl-N-(cyclohexa-1,5-dien-1-ylmethyl)-5-oxopentanamide

5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-butyl-N-(cyclohexa-1,5-dien-1-ylmethyl)-5-oxopentanamide (PubChem CID 91341377) has the molecular formula C25H40N2O2 and a molecular weight of 400.61 g/mol. Its IUPAC name is 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-butyl-N-(cyclohexa-1,5-dien-1-ylmethyl)-5-oxopentanamide.

Molecular Properties

Compound Name5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-butyl-N-(cyclohexa-1,5-dien-1-ylmethyl)-5-oxopentanamide
PubChem CID91341377
Molecular FormulaC25H40N2O2
Molecular Weight400.61 g/mol
Exact Mass400.31
IUPAC Name5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-butyl-N-(cyclohexa-1,5-dien-1-ylmethyl)-5-oxopentanamide
SMILESCCCCN(CC1=CCCC=C1)C(=O)CCCC(=O)N1CCCC2CCCCC21
InChIInChI=1S/C25H40N2O2/c1-2-3-18-26(20-21-11-5-4-6-12-21)24(28)16-9-17-25(29)27-19-10-14-22-13-7-8-15-23(22)27/h5,11-12,22-23H,2-4,6-10,13-20H2,1H3
InChIKeyKNPVBMKIUJHNIK-UHFFFAOYSA-N
XLogP5.24
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.61
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-butyl-N-(cyclohexa-1,5-dien-1-ylmethyl)-5-oxopentanamide with MolForge

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Related Compounds

5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-butyl-N-methyl-5-oxopentanamide
CID 66794239
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-benzyl-N-methyl-5-oxopentanamide
CID 66794666
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoic acid
CID 43406528
1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-oxo-N-propylhexanamide
CID 66794351
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobutan-1-one
CID 63309531
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-methyl-N-(naphthalen-1-ylmethyl)-5-oxopentanamide
CID 66794984
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)dodecane-1,3-dione
CID 87568275
1-(2-piperidin-3-ylpyrrolidin-1-yl)pentan-1-one
CID 60978651
(3aS,7aR)-2-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 66795170
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-(4,4-difluorocyclohexyl)pentane-1,5-dione
CID 158922068
2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-propylamino]acetic acid
CID 61008209

Frequently Asked Questions

What is the IUPAC name of 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-butyl-N-(cyclohexa-1,5-dien-1-ylmethyl)-5-oxopentanamide?
The IUPAC name of 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-butyl-N-(cyclohexa-1,5-dien-1-ylmethyl)-5-oxopentanamide (CID 91341377) is 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-butyl-N-(cyclohexa-1,5-dien-1-ylmethyl)-5-oxopentanamide.
What is the SMILES notation for 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-butyl-N-(cyclohexa-1,5-dien-1-ylmethyl)-5-oxopentanamide?
The canonical SMILES for 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-butyl-N-(cyclohexa-1,5-dien-1-ylmethyl)-5-oxopentanamide is CCCCN(CC1=CCCC=C1)C(=O)CCCC(=O)N1CCCC2CCCCC21.
What is the InChIKey of 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-butyl-N-(cyclohexa-1,5-dien-1-ylmethyl)-5-oxopentanamide?
The InChIKey is KNPVBMKIUJHNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O2/c1-2-3-18-26(20-21-11-5-4-6-12-21)24(28)16-9-17-25(29)27-19-10-14-22-13-7-8-15-23(22)27/h5,11-12,22-23H,2-4,6-10,13-20H2,1H3.
What are the key properties of 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-butyl-N-(cyclohexa-1,5-dien-1-ylmethyl)-5-oxopentanamide?
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-butyl-N-(cyclohexa-1,5-dien-1-ylmethyl)-5-oxopentanamide has a molecular weight of 400.61 g/mol, XLogP of 5.24, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-butyl-N-(cyclohexa-1,5-dien-1-ylmethyl)-5-oxopentanamide is sourced from PubChem (CID 91341377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).