(1E)-7-butyl-9a,11a-dimethyl-1-(5-methylhexylidene)-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]isoquinoline;ethane

C31H55N — CID 144759455

IUPAC(1E)-7-butyl-9a,11a-dimethyl-1-(5-methylhexylidene)-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]isoquinoline;ethane
SMILESCC.CCCCN1CCC2(C)C(=CCC3C2CCC2(C)/C(=C/CCCC(C)C)CCC32)C1
InChIInChI=1S/C29H49N.C2H6/c1-6-7-19-30-20-18-29(5)24(21-30)12-14-25-26-15-13-23(11-9-8-10-22(2)3)28(26,4)17-16-27(25)29;1-2/h11-12,22,25-27H,6-10,13-21H2,1-5H3;1-2H3/b23-11+;
InChIKeyUZJYQJYIEJOQST-YDLOHEMZSA-N
MW441.79 g/mol
LogP9.05
Rot. Bonds7

About (1E)-7-butyl-9a,11a-dimethyl-1-(5-methylhexylidene)-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]isoquinoline;ethane

(1E)-7-butyl-9a,11a-dimethyl-1-(5-methylhexylidene)-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]isoquinoline;ethane (PubChem CID 144759455) has the molecular formula C31H55N and a molecular weight of 441.79 g/mol. Its IUPAC name is (1E)-7-butyl-9a,11a-dimethyl-1-(5-methylhexylidene)-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]isoquinoline;ethane.

Molecular Properties

Compound Name(1E)-7-butyl-9a,11a-dimethyl-1-(5-methylhexylidene)-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]isoquinoline;ethane
PubChem CID144759455
Molecular FormulaC31H55N
Molecular Weight441.79 g/mol
Exact Mass441.43
IUPAC Name(1E)-7-butyl-9a,11a-dimethyl-1-(5-methylhexylidene)-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]isoquinoline;ethane
SMILESCC.CCCCN1CCC2(C)C(=CCC3C2CCC2(C)/C(=C/CCCC(C)C)CCC32)C1
InChIInChI=1S/C29H49N.C2H6/c1-6-7-19-30-20-18-29(5)24(21-30)12-14-25-26-15-13-23(11-9-8-10-22(2)3)28(26,4)17-16-27(25)29;1-2/h11-12,22,25-27H,6-10,13-21H2,1-5H3;1-2H3/b23-11+;
InChIKeyUZJYQJYIEJOQST-YDLOHEMZSA-N
XLogP9.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.79
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1E)-7-butyl-9a,11a-dimethyl-1-(5-methylhexylidene)-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]isoquinoline;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-pentoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 58232681
ethane;3-ethoxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 145294859
(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-propoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 99573198
tert-butyl-[[(1R,3S,5R,6E,7S,10S,11R,14S)-7,11-dimethyl-6-(5-methylhexylidene)-4-oxapentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-en-14-yl]oxy]-dimethylsilane
CID 139263508
ethane;17-(1-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 155720108
ethane;(8S)-3-ethyl-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 154673167
(3S,9S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 135251296
(3S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 122664377
3-ethyl-1-[(15Z,18Z)-2-[4-[(13S,17R)-10,13,17-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]butyl]tetracosa-15,18-dienyl]pyrrolidine
CID 155199766
(10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 143864860
(2S,5S,10S)-11-methyl-5-[(2R)-6-methylheptan-2-yl]pentacyclo[8.8.0.02,7.05,7.011,16]octadec-16-ene
CID 176928992
tributyl-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]stannane;hydrate
CID 70428277

Frequently Asked Questions

What is the IUPAC name of (1E)-7-butyl-9a,11a-dimethyl-1-(5-methylhexylidene)-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]isoquinoline;ethane?
The IUPAC name of (1E)-7-butyl-9a,11a-dimethyl-1-(5-methylhexylidene)-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]isoquinoline;ethane (CID 144759455) is (1E)-7-butyl-9a,11a-dimethyl-1-(5-methylhexylidene)-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]isoquinoline;ethane.
What is the SMILES notation for (1E)-7-butyl-9a,11a-dimethyl-1-(5-methylhexylidene)-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]isoquinoline;ethane?
The canonical SMILES for (1E)-7-butyl-9a,11a-dimethyl-1-(5-methylhexylidene)-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]isoquinoline;ethane is CC.CCCCN1CCC2(C)C(=CCC3C2CCC2(C)/C(=C/CCCC(C)C)CCC32)C1.
What is the InChIKey of (1E)-7-butyl-9a,11a-dimethyl-1-(5-methylhexylidene)-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]isoquinoline;ethane?
The InChIKey is UZJYQJYIEJOQST-YDLOHEMZSA-N. The full InChI is InChI=1S/C29H49N.C2H6/c1-6-7-19-30-20-18-29(5)24(21-30)12-14-25-26-15-13-23(11-9-8-10-22(2)3)28(26,4)17-16-27(25)29;1-2/h11-12,22,25-27H,6-10,13-21H2,1-5H3;1-2H3/b23-11+;.
What are the key properties of (1E)-7-butyl-9a,11a-dimethyl-1-(5-methylhexylidene)-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]isoquinoline;ethane?
(1E)-7-butyl-9a,11a-dimethyl-1-(5-methylhexylidene)-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]isoquinoline;ethane has a molecular weight of 441.79 g/mol, XLogP of 9.05, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-7-butyl-9a,11a-dimethyl-1-(5-methylhexylidene)-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]isoquinoline;ethane is sourced from PubChem (CID 144759455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).