(1R,5R,9S,13S)-5,9,13-trimethyl-5-(piperidine-1-carbonyl)tetracyclo[11.2.1.01,10.04,9]hexadecan-14-one

C25H39NO2 — CID 42601332

IUPAC(1R,5R,9S,13S)-5,9,13-trimethyl-5-(piperidine-1-carbonyl)tetracyclo[11.2.1.01,10.04,9]hexadecan-14-one
SMILESC[C@@]12CCC3[C@@](CCC4[C@@]3(C)CCC[C@@]4(C)C(=O)N3CCCCC3)(CC1=O)C2
InChIInChI=1S/C25H39NO2/c1-22-12-8-19-23(2)10-7-11-24(3,21(28)26-14-5-4-6-15-26)18(23)9-13-25(19,17-22)16-20(22)27/h18-19H,4-17H2,1-3H3/t18?,19?,22-,23+,24+,25-/m0/s1
InChIKeySZNJTJJGKJPTEQ-NFGKALHASA-N
MW385.59 g/mol
LogP5.37
Rot. Bonds1

About (1R,5R,9S,13S)-5,9,13-trimethyl-5-(piperidine-1-carbonyl)tetracyclo[11.2.1.01,10.04,9]hexadecan-14-one

(1R,5R,9S,13S)-5,9,13-trimethyl-5-(piperidine-1-carbonyl)tetracyclo[11.2.1.01,10.04,9]hexadecan-14-one (PubChem CID 42601332) has the molecular formula C25H39NO2 and a molecular weight of 385.59 g/mol. Its IUPAC name is (1R,5R,9S,13S)-5,9,13-trimethyl-5-(piperidine-1-carbonyl)tetracyclo[11.2.1.01,10.04,9]hexadecan-14-one.

Molecular Properties

Compound Name(1R,5R,9S,13S)-5,9,13-trimethyl-5-(piperidine-1-carbonyl)tetracyclo[11.2.1.01,10.04,9]hexadecan-14-one
PubChem CID42601332
Molecular FormulaC25H39NO2
Molecular Weight385.59 g/mol
Exact Mass385.30
IUPAC Name(1R,5R,9S,13S)-5,9,13-trimethyl-5-(piperidine-1-carbonyl)tetracyclo[11.2.1.01,10.04,9]hexadecan-14-one
SMILESC[C@@]12CCC3[C@@](CCC4[C@@]3(C)CCC[C@@]4(C)C(=O)N3CCCCC3)(CC1=O)C2
InChIInChI=1S/C25H39NO2/c1-22-12-8-19-23(2)10-7-11-24(3,21(28)26-14-5-4-6-15-26)18(23)9-13-25(19,17-22)16-20(22)27/h18-19H,4-17H2,1-3H3/t18?,19?,22-,23+,24+,25-/m0/s1
InChIKeySZNJTJJGKJPTEQ-NFGKALHASA-N
XLogP5.37
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.59
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,5R,9S,13S)-5,9,13-trimethyl-5-(piperidine-1-carbonyl)tetracyclo[11.2.1.01,10.04,9]hexadecan-14-one with MolForge

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Related Compounds

potassium (1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 72720706
(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxo-N-(2-piperidin-1-ylethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide
CID 177493405
(1R,5R,9S,13S)-N-tert-butyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide
CID 42601326
(1R,5R,9S,13S)-5-(2-hydroxyacetyl)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-one;(1R,5R,9S,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 167658545
2-(4-methylpiperazin-1-yl)ethyl (1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 177393766
(1R,5R,9S,13S)-N-benzyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide
CID 42601330
1-methyl-3-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]urea
CID 76900212
(1S,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 118357138
N-[[(1R,5R,9S)-5,9,13-trimethyl-14-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]prop-2-ynamide
CID 176691762
N-[[(1R,5R,9S,13S)-5,9,13-trimethyl-14-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]prop-2-ynamide
CID 176691804
(2S,4R)-4-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxypyrrolidine-2-carboxylic acid
CID 46854324
triethyl-[2-[2-[2-[2-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyethoxy]ethoxy]ethoxy]ethyl]azanium
CID 122180223

Frequently Asked Questions

What is the IUPAC name of (1R,5R,9S,13S)-5,9,13-trimethyl-5-(piperidine-1-carbonyl)tetracyclo[11.2.1.01,10.04,9]hexadecan-14-one?
The IUPAC name of (1R,5R,9S,13S)-5,9,13-trimethyl-5-(piperidine-1-carbonyl)tetracyclo[11.2.1.01,10.04,9]hexadecan-14-one (CID 42601332) is (1R,5R,9S,13S)-5,9,13-trimethyl-5-(piperidine-1-carbonyl)tetracyclo[11.2.1.01,10.04,9]hexadecan-14-one.
What is the SMILES notation for (1R,5R,9S,13S)-5,9,13-trimethyl-5-(piperidine-1-carbonyl)tetracyclo[11.2.1.01,10.04,9]hexadecan-14-one?
The canonical SMILES for (1R,5R,9S,13S)-5,9,13-trimethyl-5-(piperidine-1-carbonyl)tetracyclo[11.2.1.01,10.04,9]hexadecan-14-one is C[C@@]12CCC3[C@@](CCC4[C@@]3(C)CCC[C@@]4(C)C(=O)N3CCCCC3)(CC1=O)C2.
What is the InChIKey of (1R,5R,9S,13S)-5,9,13-trimethyl-5-(piperidine-1-carbonyl)tetracyclo[11.2.1.01,10.04,9]hexadecan-14-one?
The InChIKey is SZNJTJJGKJPTEQ-NFGKALHASA-N. The full InChI is InChI=1S/C25H39NO2/c1-22-12-8-19-23(2)10-7-11-24(3,21(28)26-14-5-4-6-15-26)18(23)9-13-25(19,17-22)16-20(22)27/h18-19H,4-17H2,1-3H3/t18?,19?,22-,23+,24+,25-/m0/s1.
What are the key properties of (1R,5R,9S,13S)-5,9,13-trimethyl-5-(piperidine-1-carbonyl)tetracyclo[11.2.1.01,10.04,9]hexadecan-14-one?
(1R,5R,9S,13S)-5,9,13-trimethyl-5-(piperidine-1-carbonyl)tetracyclo[11.2.1.01,10.04,9]hexadecan-14-one has a molecular weight of 385.59 g/mol, XLogP of 5.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,9S,13S)-5,9,13-trimethyl-5-(piperidine-1-carbonyl)tetracyclo[11.2.1.01,10.04,9]hexadecan-14-one is sourced from PubChem (CID 42601332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).