tert-butyl 4-[[1-methyl-4-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)cyclohexen-1-yl]cyclohexa-2,4-dien-1-yl]oxymethyl]piperidine-1-carboxylate

C34H53N3O4 — CID 144954394

IUPACtert-butyl 4-[[1-methyl-4-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)cyclohexen-1-yl]cyclohexa-2,4-dien-1-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COC2(C)C=CC(C3=CCC(C(=O)N4CCC(N5CCCC5)CC4)CC3)=CC2)CC1
InChIInChI=1S/C34H53N3O4/c1-33(2,3)41-32(39)37-21-13-26(14-22-37)25-40-34(4)17-11-28(12-18-34)27-7-9-29(10-8-27)31(38)36-23-15-30(16-24-36)35-19-5-6-20-35/h7,11-12,17,26,29-30H,5-6,8-10,13-16,18-25H2,1-4H3
InChIKeyPTNKFASTDZHDSC-UHFFFAOYSA-N
MW567.82 g/mol
LogP6.11
Rot. Bonds6

About tert-butyl 4-[[1-methyl-4-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)cyclohexen-1-yl]cyclohexa-2,4-dien-1-yl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[1-methyl-4-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)cyclohexen-1-yl]cyclohexa-2,4-dien-1-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 144954394) has the molecular formula C34H53N3O4 and a molecular weight of 567.82 g/mol. Its IUPAC name is tert-butyl 4-[[1-methyl-4-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)cyclohexen-1-yl]cyclohexa-2,4-dien-1-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-methyl-4-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)cyclohexen-1-yl]cyclohexa-2,4-dien-1-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID144954394
Molecular FormulaC34H53N3O4
Molecular Weight567.82 g/mol
Exact Mass567.40
IUPAC Nametert-butyl 4-[[1-methyl-4-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)cyclohexen-1-yl]cyclohexa-2,4-dien-1-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COC2(C)C=CC(C3=CCC(C(=O)N4CCC(N5CCCC5)CC4)CC3)=CC2)CC1
InChIInChI=1S/C34H53N3O4/c1-33(2,3)41-32(39)37-21-13-26(14-22-37)25-40-34(4)17-11-28(12-18-34)27-7-9-29(10-8-27)31(38)36-23-15-30(16-24-36)35-19-5-6-20-35/h7,11-12,17,26,29-30H,5-6,8-10,13-16,18-25H2,1-4H3
InChIKeyPTNKFASTDZHDSC-UHFFFAOYSA-N
XLogP6.11
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.82
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[1-methyl-4-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)cyclohexen-1-yl]cyclohexa-2,4-dien-1-yl]oxymethyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[6-[4-(4-hydroxypiperidine-1-carbonyl)cyclohexen-1-yl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 129104932
tert-butyl 4-[[4-[4-(3-methoxyiminoazetidine-1-carbonyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate
CID 123293199
tert-butyl 4-(3-hydroxy-3-methylazetidin-1-yl)piperidine-1-carboxylate
CID 163284820
tert-butyl 4-[[5-[4-(3-methylpyrrolidine-1-carbonyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 144954215
tert-butyl 4-[[2-fluoro-4-[4-[(3S)-3-hydroxypyrrolidine-1-carbonyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate
CID 126640250
[2-fluoro-4-[4-(thiomorpholin-1-ium-4-carbonyl)cyclohexen-1-yl]phenyl]-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]oxidanium
CID 144954420
tert-butyl 4-(4,4-dimethylpiperidin-1-yl)piperidine-1-carboxylate
CID 22179860
tert-butyl 4-(4-hydroxy-4-methylpiperidin-1-yl)piperidine-1-carboxylate
CID 67298757
tert-butyl 4-[[4-[4-[bis(2-hydroxyethyl)carbamoyl]cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylate
CID 118493329
tert-butyl 4-(cyclopentylmethoxy)-4-methylpiperidine-1-carboxylate
CID 83207659
tert-butyl 4-(piperidin-1-yloxymethyl)piperidine-1-carboxylate
CID 175363722
tert-butyl 4-[3-(aminomethyl)azetidin-1-yl]piperidine-1-carboxylate
CID 45072279

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-methyl-4-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)cyclohexen-1-yl]cyclohexa-2,4-dien-1-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-methyl-4-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)cyclohexen-1-yl]cyclohexa-2,4-dien-1-yl]oxymethyl]piperidine-1-carboxylate (CID 144954394) is tert-butyl 4-[[1-methyl-4-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)cyclohexen-1-yl]cyclohexa-2,4-dien-1-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-methyl-4-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)cyclohexen-1-yl]cyclohexa-2,4-dien-1-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-methyl-4-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)cyclohexen-1-yl]cyclohexa-2,4-dien-1-yl]oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COC2(C)C=CC(C3=CCC(C(=O)N4CCC(N5CCCC5)CC4)CC3)=CC2)CC1.
What is the InChIKey of tert-butyl 4-[[1-methyl-4-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)cyclohexen-1-yl]cyclohexa-2,4-dien-1-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is PTNKFASTDZHDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53N3O4/c1-33(2,3)41-32(39)37-21-13-26(14-22-37)25-40-34(4)17-11-28(12-18-34)27-7-9-29(10-8-27)31(38)36-23-15-30(16-24-36)35-19-5-6-20-35/h7,11-12,17,26,29-30H,5-6,8-10,13-16,18-25H2,1-4H3.
What are the key properties of tert-butyl 4-[[1-methyl-4-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)cyclohexen-1-yl]cyclohexa-2,4-dien-1-yl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[1-methyl-4-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)cyclohexen-1-yl]cyclohexa-2,4-dien-1-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 567.82 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-methyl-4-[4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)cyclohexen-1-yl]cyclohexa-2,4-dien-1-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 144954394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).