(4R)-4-[4,7a-dimethyl-5-(3-methylpentan-3-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentan-1-amine;butan-1-ol

C26H53NO — CID 170742951

IUPAC(4R)-4-[4,7a-dimethyl-5-(3-methylpentan-3-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentan-1-amine;butan-1-ol
SMILESCCC(C)(CC)C1CCC2(C)C(CCC2[C@H](C)CCCN)C1C.CCCCO
InChIInChI=1S/C22H43N.C4H10O/c1-7-21(5,8-2)19-13-14-22(6)18(16(3)10-9-15-23)11-12-20(22)17(19)4;1-2-3-4-5/h16-20H,7-15,23H2,1-6H3;5H,2-4H2,1H3/t16-,17?,18?,19?,20?,22?;/m1./s1
InChIKeyDGORHXMWVPXCDN-FAERIASYSA-N
MW395.72 g/mol
LogP7.05
Rot. Bonds9

About (4R)-4-[4,7a-dimethyl-5-(3-methylpentan-3-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentan-1-amine;butan-1-ol

(4R)-4-[4,7a-dimethyl-5-(3-methylpentan-3-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentan-1-amine;butan-1-ol (PubChem CID 170742951) has the molecular formula C26H53NO and a molecular weight of 395.72 g/mol. Its IUPAC name is (4R)-4-[4,7a-dimethyl-5-(3-methylpentan-3-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentan-1-amine;butan-1-ol.

Molecular Properties

Compound Name(4R)-4-[4,7a-dimethyl-5-(3-methylpentan-3-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentan-1-amine;butan-1-ol
PubChem CID170742951
Molecular FormulaC26H53NO
Molecular Weight395.72 g/mol
Exact Mass395.41
IUPAC Name(4R)-4-[4,7a-dimethyl-5-(3-methylpentan-3-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentan-1-amine;butan-1-ol
SMILESCCC(C)(CC)C1CCC2(C)C(CCC2[C@H](C)CCCN)C1C.CCCCO
InChIInChI=1S/C22H43N.C4H10O/c1-7-21(5,8-2)19-13-14-22(6)18(16(3)10-9-15-23)11-12-20(22)17(19)4;1-2-3-4-5/h16-20H,7-15,23H2,1-6H3;5H,2-4H2,1H3/t16-,17?,18?,19?,20?,22?;/m1./s1
InChIKeyDGORHXMWVPXCDN-FAERIASYSA-N
XLogP7.05
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.72
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (4R)-4-[4,7a-dimethyl-5-(3-methylpentan-3-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentan-1-amine;butan-1-ol with MolForge

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Related Compounds

(5R)-5-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexan-1-ol
CID 58987876
(1R,3aS,4S,5S,7aR)-4-ethyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-5-[(3R)-2,3,6-trimethylhept-1-en-3-yl]-1,2,3,3a,4,5,6,7-octahydroindene
CID 144759364
N-[(4R)-4-[(7R)-7-(4-aminobutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]heptan-1-amine;bis(3-aminopropan-1-ol)
CID 144717376
(8S,9S,10R,13R,14S,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-ol;octadecan-1-amine
CID 68550482
(3R,5S,6R,10S,13R)-6-ethyl-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 161157528
(3R,6R,7R,9S,10R,14S,17R)-6-ethyl-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 121369085
(3S,5S,6R,7S,10S,17R)-6-ethyl-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 118549196
(3R,5S,6R,7S,8S,9S,10S,13R,14S,17R)-6-ethyl-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 129315285
2-[(3aR,6S,7S)-7-(2-aminoethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]ethanol;ethane
CID 145097583
(4R)-4-[(5R,8R,9R,10S,13R,14S,17S)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol
CID 11868128
(5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 142797493
(3S,5S,6R,10S,13R,17R)-6-ethyl-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118549246

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4,7a-dimethyl-5-(3-methylpentan-3-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentan-1-amine;butan-1-ol?
The IUPAC name of (4R)-4-[4,7a-dimethyl-5-(3-methylpentan-3-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentan-1-amine;butan-1-ol (CID 170742951) is (4R)-4-[4,7a-dimethyl-5-(3-methylpentan-3-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentan-1-amine;butan-1-ol.
What is the SMILES notation for (4R)-4-[4,7a-dimethyl-5-(3-methylpentan-3-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentan-1-amine;butan-1-ol?
The canonical SMILES for (4R)-4-[4,7a-dimethyl-5-(3-methylpentan-3-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentan-1-amine;butan-1-ol is CCC(C)(CC)C1CCC2(C)C(CCC2[C@H](C)CCCN)C1C.CCCCO.
What is the InChIKey of (4R)-4-[4,7a-dimethyl-5-(3-methylpentan-3-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentan-1-amine;butan-1-ol?
The InChIKey is DGORHXMWVPXCDN-FAERIASYSA-N. The full InChI is InChI=1S/C22H43N.C4H10O/c1-7-21(5,8-2)19-13-14-22(6)18(16(3)10-9-15-23)11-12-20(22)17(19)4;1-2-3-4-5/h16-20H,7-15,23H2,1-6H3;5H,2-4H2,1H3/t16-,17?,18?,19?,20?,22?;/m1./s1.
What are the key properties of (4R)-4-[4,7a-dimethyl-5-(3-methylpentan-3-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentan-1-amine;butan-1-ol?
(4R)-4-[4,7a-dimethyl-5-(3-methylpentan-3-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentan-1-amine;butan-1-ol has a molecular weight of 395.72 g/mol, XLogP of 7.05, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[4,7a-dimethyl-5-(3-methylpentan-3-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentan-1-amine;butan-1-ol is sourced from PubChem (CID 170742951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).