1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-methyl-N-(2-piperidin-2-ylethyl)ethanamine

C29H50N2 — CID 168883527

IUPAC1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-methyl-N-(2-piperidin-2-ylethyl)ethanamine
SMILESCC(C1CCC2C3CC=C4CCCCC4(C)C3CCC21C)N(C)CCC1CCCCN1
InChIInChI=1S/C29H50N2/c1-21(31(4)20-16-23-10-6-8-19-30-23)25-13-14-26-24-12-11-22-9-5-7-17-28(22,2)27(24)15-18-29(25,26)3/h11,21,23-27,30H,5-10,12-20H2,1-4H3
InChIKeyCTDFEZQPMOWVDW-UHFFFAOYSA-N
MW426.73 g/mol
LogP6.81
Rot. Bonds5

About 1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-methyl-N-(2-piperidin-2-ylethyl)ethanamine

1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-methyl-N-(2-piperidin-2-ylethyl)ethanamine (PubChem CID 168883527) has the molecular formula C29H50N2 and a molecular weight of 426.73 g/mol. Its IUPAC name is 1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-methyl-N-(2-piperidin-2-ylethyl)ethanamine.

Molecular Properties

Compound Name1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-methyl-N-(2-piperidin-2-ylethyl)ethanamine
PubChem CID168883527
Molecular FormulaC29H50N2
Molecular Weight426.73 g/mol
Exact Mass426.40
IUPAC Name1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-methyl-N-(2-piperidin-2-ylethyl)ethanamine
SMILESCC(C1CCC2C3CC=C4CCCCC4(C)C3CCC21C)N(C)CCC1CCCCN1
InChIInChI=1S/C29H50N2/c1-21(31(4)20-16-23-10-6-8-19-30-23)25-13-14-26-24-12-11-22-9-5-7-17-28(22,2)27(24)15-18-29(25,26)3/h11,21,23-27,30H,5-10,12-20H2,1-4H3
InChIKeyCTDFEZQPMOWVDW-UHFFFAOYSA-N
XLogP6.81
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-methyl-N-(2-piperidin-2-ylethyl)ethanamine with MolForge

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Related Compounds

1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 70618243
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 22826081
17-[(E)-4-cyclohexylbut-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 170790612
(4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanal
CID 57186453
10,13-dimethyl-17-(5,5,6-trimethylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 170790683
10,13-dimethyl-17-[(E)-6-methyl-5-propan-2-ylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 170790563
N,10,13-trimethyl-N-(4-methylpentyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-amine
CID 170790646
(6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one
CID 54432232
(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-amine
CID 69493643
(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
6-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptan-3-one
CID 170790668
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(1-prop-2-enylsulfinylprop-2-enyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 69314351

Frequently Asked Questions

What is the IUPAC name of 1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-methyl-N-(2-piperidin-2-ylethyl)ethanamine?
The IUPAC name of 1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-methyl-N-(2-piperidin-2-ylethyl)ethanamine (CID 168883527) is 1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-methyl-N-(2-piperidin-2-ylethyl)ethanamine.
What is the SMILES notation for 1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-methyl-N-(2-piperidin-2-ylethyl)ethanamine?
The canonical SMILES for 1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-methyl-N-(2-piperidin-2-ylethyl)ethanamine is CC(C1CCC2C3CC=C4CCCCC4(C)C3CCC21C)N(C)CCC1CCCCN1.
What is the InChIKey of 1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-methyl-N-(2-piperidin-2-ylethyl)ethanamine?
The InChIKey is CTDFEZQPMOWVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50N2/c1-21(31(4)20-16-23-10-6-8-19-30-23)25-13-14-26-24-12-11-22-9-5-7-17-28(22,2)27(24)15-18-29(25,26)3/h11,21,23-27,30H,5-10,12-20H2,1-4H3.
What are the key properties of 1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-methyl-N-(2-piperidin-2-ylethyl)ethanamine?
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-methyl-N-(2-piperidin-2-ylethyl)ethanamine has a molecular weight of 426.73 g/mol, XLogP of 6.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-methyl-N-(2-piperidin-2-ylethyl)ethanamine is sourced from PubChem (CID 168883527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).