1-[(8S,9S,10S,13S,14S)-10,13-dimethyl-1-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl]piperidine

C29H50N2 — CID 70571408

IUPAC1-[(8S,9S,10S,13S,14S)-10,13-dimethyl-1-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl]piperidine
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3CCCC(N4CCCCC4)(N4CCCCC4)[C@]3(C)[C@H]1CC2
InChIInChI=1S/C29H50N2/c1-27-16-10-12-25(27)24-14-13-23-11-9-17-29(30-19-5-3-6-20-30,31-21-7-4-8-22-31)28(23,2)26(24)15-18-27/h23-26H,3-22H2,1-2H3/t23?,24-,25-,26-,27-,28-/m0/s1
InChIKeyWLUYFBUFZSXFLC-PDTLCWJESA-N
MW426.73 g/mol
LogP7.09
Rot. Bonds2

About 1-[(8S,9S,10S,13S,14S)-10,13-dimethyl-1-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl]piperidine

1-[(8S,9S,10S,13S,14S)-10,13-dimethyl-1-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl]piperidine (PubChem CID 70571408) has the molecular formula C29H50N2 and a molecular weight of 426.73 g/mol. Its IUPAC name is 1-[(8S,9S,10S,13S,14S)-10,13-dimethyl-1-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl]piperidine.

Molecular Properties

Compound Name1-[(8S,9S,10S,13S,14S)-10,13-dimethyl-1-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl]piperidine
PubChem CID70571408
Molecular FormulaC29H50N2
Molecular Weight426.73 g/mol
Exact Mass426.40
IUPAC Name1-[(8S,9S,10S,13S,14S)-10,13-dimethyl-1-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl]piperidine
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3CCCC(N4CCCCC4)(N4CCCCC4)[C@]3(C)[C@H]1CC2
InChIInChI=1S/C29H50N2/c1-27-16-10-12-25(27)24-14-13-23-11-9-17-29(30-19-5-3-6-20-30,31-21-7-4-8-22-31)28(23,2)26(24)15-18-27/h23-26H,3-22H2,1-2H3/t23?,24-,25-,26-,27-,28-/m0/s1
InChIKeyWLUYFBUFZSXFLC-PDTLCWJESA-N
XLogP7.09
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(8S,9S,10S,13S,14S)-10,13-dimethyl-1-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl]piperidine with MolForge

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Related Compounds

bromomethane;1-[(5S,8S,9S,10S,13S,14S)-10,13-dimethyl-3-piperidin-1-yl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]piperidine
CID 70559848
(5R,8R,9R,10S,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 638018
(5S,8R,9R,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 124896388
(8S,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 57064082
(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 162452996
(8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 154342396
10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;ethane;methane
CID 159071348
(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;molecular hydrogen
CID 174862929
(5R,8S,9S,10R,13S,14S)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid
CID 172679291
(5S,8S,9R,10S,13R,14R)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 125028116
(8S,9S,10S,13S,14S)-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-amine
CID 22214729
(NZ)-N-[(5S,8S,9S,10R,13R,14R)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
CID 125034504

Frequently Asked Questions

What is the IUPAC name of 1-[(8S,9S,10S,13S,14S)-10,13-dimethyl-1-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl]piperidine?
The IUPAC name of 1-[(8S,9S,10S,13S,14S)-10,13-dimethyl-1-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl]piperidine (CID 70571408) is 1-[(8S,9S,10S,13S,14S)-10,13-dimethyl-1-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl]piperidine.
What is the SMILES notation for 1-[(8S,9S,10S,13S,14S)-10,13-dimethyl-1-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl]piperidine?
The canonical SMILES for 1-[(8S,9S,10S,13S,14S)-10,13-dimethyl-1-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl]piperidine is C[C@@]12CCC[C@H]1[C@@H]1CCC3CCCC(N4CCCCC4)(N4CCCCC4)[C@]3(C)[C@H]1CC2.
What is the InChIKey of 1-[(8S,9S,10S,13S,14S)-10,13-dimethyl-1-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl]piperidine?
The InChIKey is WLUYFBUFZSXFLC-PDTLCWJESA-N. The full InChI is InChI=1S/C29H50N2/c1-27-16-10-12-25(27)24-14-13-23-11-9-17-29(30-19-5-3-6-20-30,31-21-7-4-8-22-31)28(23,2)26(24)15-18-27/h23-26H,3-22H2,1-2H3/t23?,24-,25-,26-,27-,28-/m0/s1.
What are the key properties of 1-[(8S,9S,10S,13S,14S)-10,13-dimethyl-1-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl]piperidine?
1-[(8S,9S,10S,13S,14S)-10,13-dimethyl-1-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl]piperidine has a molecular weight of 426.73 g/mol, XLogP of 7.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8S,9S,10S,13S,14S)-10,13-dimethyl-1-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl]piperidine is sourced from PubChem (CID 70571408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).