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

C27H44N2O3 — CID 177393766

IUPAC2-(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
SMILESCN1CCN(CCOC(=O)[C@]2(C)CCC[C@@]3(C)[C@@H]4CC[C@@]5(C)C[C@]4(CC[C@@H]32)CC5=O)CC1
InChIInChI=1S/C27H44N2O3/c1-24-10-6-21-25(2)8-5-9-26(3,20(25)7-11-27(21,19-24)18-22(24)30)23(31)32-17-16-29-14-12-28(4)13-15-29/h20-21H,5-19H2,1-4H3/t20-,21-,24-,25+,26+,27-/m0/s1
InChIKeyMOZMIROVQGUFHZ-FIVJYGDRSA-N
MW444.66 g/mol
LogP4.15
Rot. Bonds4

About 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

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 (PubChem CID 177393766) has the molecular formula C27H44N2O3 and a molecular weight of 444.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID177393766
Molecular FormulaC27H44N2O3
Molecular Weight444.66 g/mol
Exact Mass444.34
IUPAC Name2-(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
SMILESCN1CCN(CCOC(=O)[C@]2(C)CCC[C@@]3(C)[C@@H]4CC[C@@]5(C)C[C@]4(CC[C@@H]32)CC5=O)CC1
InChIInChI=1S/C27H44N2O3/c1-24-10-6-21-25(2)8-5-9-26(3,20(25)7-11-27(21,19-24)18-22(24)30)23(31)32-17-16-29-14-12-28(4)13-15-29/h20-21H,5-19H2,1-4H3/t20-,21-,24-,25+,26+,27-/m0/s1
InChIKeyMOZMIROVQGUFHZ-FIVJYGDRSA-N
XLogP4.15
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.66
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

ethyl (1R,4S,5R,9S,10R,13S,14E)-5,9,13-trimethyl-14-(2-morpholin-4-ylethoxyimino)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 155516820
[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-(4-methylpiperazin-1-yl)acetate
CID 156018838
triethyl-[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]ethyl]azanium bromide
CID 90667354
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 bromide
CID 122180222
4-piperidin-1-ylbutyl (1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 171344007
2-piperidin-1-ylethyl (1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 171345073
2-piperazin-1-ylethyl (1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 171354242
trimethyl-[2-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyethyl]azanium iodide
CID 90667344
trimethyl-[2-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyethyl]azanium
CID 90667345
triethyl-[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]ethyl]azanium
CID 90667355
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
17beta(2'-Morpholinoethoxycarbonyl)-5alpha-androstan-3-one
CID 22788248

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(CCOC(=O)[C@]2(C)CCC[C@@]3(C)[C@@H]4CC[C@@]5(C)C[C@]4(CC[C@@H]32)CC5=O)CC1.
What is the InChIKey of 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?
The InChIKey is MOZMIROVQGUFHZ-FIVJYGDRSA-N. The full InChI is InChI=1S/C27H44N2O3/c1-24-10-6-21-25(2)8-5-9-26(3,20(25)7-11-27(21,19-24)18-22(24)30)23(31)32-17-16-29-14-12-28(4)13-15-29/h20-21H,5-19H2,1-4H3/t20-,21-,24-,25+,26+,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 444.66 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177393766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).