[5-[4-[[4-[2-(cyclohexylamino)-2-oxoethyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-[methyl-[1-(methylamino)-1-oxohex-5-en-2-yl]amino]phenyl] formate

C34H53N5O4 — CID 172590323

IUPAC[5-[4-[[4-[2-(cyclohexylamino)-2-oxoethyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-[methyl-[1-(methylamino)-1-oxohex-5-en-2-yl]amino]phenyl] formate
SMILESC=CCCC(C(=O)NC)N(C)c1ccc(N2CCC(CN3CCC(CC(=O)NC4CCCCC4)CC3)CC2)cc1OC=O
InChIInChI=1S/C34H53N5O4/c1-4-5-11-31(34(42)35-2)37(3)30-13-12-29(23-32(30)43-25-40)39-20-16-27(17-21-39)24-38-18-14-26(15-19-38)22-33(41)36-28-9-7-6-8-10-28/h4,12-13,23,25-28,31H,1,5-11,14-22,24H2,2-3H3,(H,35,42)(H,36,41)
InChIKeyHUCISFCUFSGEOR-UHFFFAOYSA-N
MW595.83 g/mol
LogP4.51
Rot. Bonds14

About [5-[4-[[4-[2-(cyclohexylamino)-2-oxoethyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-[methyl-[1-(methylamino)-1-oxohex-5-en-2-yl]amino]phenyl] formate

[5-[4-[[4-[2-(cyclohexylamino)-2-oxoethyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-[methyl-[1-(methylamino)-1-oxohex-5-en-2-yl]amino]phenyl] formate (PubChem CID 172590323) has the molecular formula C34H53N5O4 and a molecular weight of 595.83 g/mol. Its IUPAC name is [5-[4-[[4-[2-(cyclohexylamino)-2-oxoethyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-[methyl-[1-(methylamino)-1-oxohex-5-en-2-yl]amino]phenyl] formate.

Molecular Properties

Compound Name[5-[4-[[4-[2-(cyclohexylamino)-2-oxoethyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-[methyl-[1-(methylamino)-1-oxohex-5-en-2-yl]amino]phenyl] formate
PubChem CID172590323
Molecular FormulaC34H53N5O4
Molecular Weight595.83 g/mol
Exact Mass595.41
IUPAC Name[5-[4-[[4-[2-(cyclohexylamino)-2-oxoethyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-[methyl-[1-(methylamino)-1-oxohex-5-en-2-yl]amino]phenyl] formate
SMILESC=CCCC(C(=O)NC)N(C)c1ccc(N2CCC(CN3CCC(CC(=O)NC4CCCCC4)CC3)CC2)cc1OC=O
InChIInChI=1S/C34H53N5O4/c1-4-5-11-31(34(42)35-2)37(3)30-13-12-29(23-32(30)43-25-40)39-20-16-27(17-21-39)24-38-18-14-26(15-19-38)22-33(41)36-28-9-7-6-8-10-28/h4,12-13,23,25-28,31H,1,5-11,14-22,24H2,2-3H3,(H,35,42)(H,36,41)
InChIKeyHUCISFCUFSGEOR-UHFFFAOYSA-N
XLogP4.51
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.83
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [5-[4-[[4-[2-(cyclohexylamino)-2-oxoethyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-[methyl-[1-(methylamino)-1-oxohex-5-en-2-yl]amino]phenyl] formate with MolForge

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Related Compounds

2-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-fluoro-2-[formyl(methyl)amino]-N-methylanilino]-N-methyl-5-oxopentanamide
CID 170953033
2-formyl-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-4-[4-(piperidin-1-ylmethyl)piperidin-1-yl]benzamide
CID 167282781
3-[2-ethenoxy-4-[4-[(4-fluoropiperazin-1-yl)methyl]piperidin-1-yl]-N-methylanilino]piperidine-2,6-dione
CID 172591262
2-[formyl-[[2-methyl-4-[4-[[1-(2-prop-2-ynoxyethyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]methyl]amino]-N-methyl-5-oxopentanamide
CID 177054542
2-formyl-5-[4-[[2-(5-formylpyrazin-2-yl)-2,7-diazaspiro[3.5]nonan-7-yl]methyl]azepan-1-yl]-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]benzamide
CID 155219441
2-[[5-[4-[[1-(3-ethyl-4-formylphenyl)piperidin-4-yl]methyl]piperazin-1-yl]-4-fluoro-2-methylphenyl]methyl-formylamino]-N-methyl-5-oxopentanamide
CID 166981532
2-cyclopentyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide
CID 122157562
N-[(3R)-1-(cyclopentylmethyl)pyrrolidin-3-yl]pent-4-enamide
CID 96568508
2-cyclohexyl-N-[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]acetamide
CID 91924035
N-[1-(cyclopentylmethyl)piperidin-4-yl]-3-phenoxypropanamide
CID 166191503
N-cyclohexyl-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 6468252
tert-butyl N-[1-[3-[4-[[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]sulfanylpiperidin-4-yl]carbamate
CID 164557408

Frequently Asked Questions

What is the IUPAC name of [5-[4-[[4-[2-(cyclohexylamino)-2-oxoethyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-[methyl-[1-(methylamino)-1-oxohex-5-en-2-yl]amino]phenyl] formate?
The IUPAC name of [5-[4-[[4-[2-(cyclohexylamino)-2-oxoethyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-[methyl-[1-(methylamino)-1-oxohex-5-en-2-yl]amino]phenyl] formate (CID 172590323) is [5-[4-[[4-[2-(cyclohexylamino)-2-oxoethyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-[methyl-[1-(methylamino)-1-oxohex-5-en-2-yl]amino]phenyl] formate.
What is the SMILES notation for [5-[4-[[4-[2-(cyclohexylamino)-2-oxoethyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-[methyl-[1-(methylamino)-1-oxohex-5-en-2-yl]amino]phenyl] formate?
The canonical SMILES for [5-[4-[[4-[2-(cyclohexylamino)-2-oxoethyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-[methyl-[1-(methylamino)-1-oxohex-5-en-2-yl]amino]phenyl] formate is C=CCCC(C(=O)NC)N(C)c1ccc(N2CCC(CN3CCC(CC(=O)NC4CCCCC4)CC3)CC2)cc1OC=O.
What is the InChIKey of [5-[4-[[4-[2-(cyclohexylamino)-2-oxoethyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-[methyl-[1-(methylamino)-1-oxohex-5-en-2-yl]amino]phenyl] formate?
The InChIKey is HUCISFCUFSGEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53N5O4/c1-4-5-11-31(34(42)35-2)37(3)30-13-12-29(23-32(30)43-25-40)39-20-16-27(17-21-39)24-38-18-14-26(15-19-38)22-33(41)36-28-9-7-6-8-10-28/h4,12-13,23,25-28,31H,1,5-11,14-22,24H2,2-3H3,(H,35,42)(H,36,41).
What are the key properties of [5-[4-[[4-[2-(cyclohexylamino)-2-oxoethyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-[methyl-[1-(methylamino)-1-oxohex-5-en-2-yl]amino]phenyl] formate?
[5-[4-[[4-[2-(cyclohexylamino)-2-oxoethyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-[methyl-[1-(methylamino)-1-oxohex-5-en-2-yl]amino]phenyl] formate has a molecular weight of 595.83 g/mol, XLogP of 4.51, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[[4-[2-(cyclohexylamino)-2-oxoethyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-[methyl-[1-(methylamino)-1-oxohex-5-en-2-yl]amino]phenyl] formate is sourced from PubChem (CID 172590323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).