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

C31H56Br2N2 — CID 70559848

IUPACbromomethane;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
SMILESCBr.CBr.C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CC(N4CCCCC4)(N4CCCCC4)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C29H50N2.2CH3Br/c1-27-14-9-10-25(27)24-12-11-23-22-29(30-18-5-3-6-19-30,31-20-7-4-8-21-31)17-16-28(23,2)26(24)13-15-27;2*1-2/h23-26H,3-22H2,1-2H3;2*1H3/t23-,24-,25-,26-,27-,28-;;/m0../s1
InChIKeyQWKBVGUEGQZDSS-ZVDSJWFWSA-N
MW616.61 g/mol
LogP9.11
Rot. Bonds2

About 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

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 (PubChem CID 70559848) has the molecular formula C31H56Br2N2 and a molecular weight of 616.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebromomethane;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
PubChem CID70559848
Molecular FormulaC31H56Br2N2
Molecular Weight616.61 g/mol
Exact Mass614.28
IUPAC Namebromomethane;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
SMILESCBr.CBr.C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CC(N4CCCCC4)(N4CCCCC4)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C29H50N2.2CH3Br/c1-27-14-9-10-25(27)24-12-11-23-22-29(30-18-5-3-6-19-30,31-20-7-4-8-21-31)17-16-28(23,2)26(24)13-15-27;2*1-2/h23-26H,3-22H2,1-2H3;2*1H3/t23-,24-,25-,26-,27-,28-;;/m0../s1
InChIKeyQWKBVGUEGQZDSS-ZVDSJWFWSA-N
XLogP9.11
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.61
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(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
(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
(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
(1S,2S,8S,11S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane
CID 22858129
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
(5S,9S,14S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 144770420
(5S,8R,10R,13R)-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 90350243
(3R,5R,8S,9R,10S,13R,14S)-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 11877123

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CBr.CBr.C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CC(N4CCCCC4)(N4CCCCC4)CC[C@]3(C)[C@H]1CC2.
What is the InChIKey of 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?
The InChIKey is QWKBVGUEGQZDSS-ZVDSJWFWSA-N. The full InChI is InChI=1S/C29H50N2.2CH3Br/c1-27-14-9-10-25(27)24-12-11-23-22-29(30-18-5-3-6-19-30,31-20-7-4-8-21-31)17-16-28(23,2)26(24)13-15-27;2*1-2/h23-26H,3-22H2,1-2H3;2*1H3/t23-,24-,25-,26-,27-,28-;;/m0../s1.
What are the key properties of 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?
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 has a molecular weight of 616.61 g/mol, XLogP of 9.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70559848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).