[4-[(1E,3E)-5-[2-(4-benzhydryloxypiperidin-1-yl)ethylamino]-5-oxopenta-1,3-dienyl]-2-methoxyphenyl] ethyl carbonate

C35H40N2O6 — CID 6439232

IUPAC[4-[(1E,3E)-5-[2-(4-benzhydryloxypiperidin-1-yl)ethylamino]-5-oxopenta-1,3-dienyl]-2-methoxyphenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(/C=C/C=C/C(=O)NCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1OC
InChIInChI=1S/C35H40N2O6/c1-3-41-35(39)43-31-19-18-27(26-32(31)40-2)12-10-11-17-33(38)36-22-25-37-23-20-30(21-24-37)42-34(28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-19,26,30,34H,3,20-25H2,1-2H3,(H,36,38)/b12-10+,17-11+
InChIKeyLUOUCHOLMUUZBO-SVSXJNCISA-N
MW584.71 g/mol
LogP6.19
Rot. Bonds13

About [4-[(1E,3E)-5-[2-(4-benzhydryloxypiperidin-1-yl)ethylamino]-5-oxopenta-1,3-dienyl]-2-methoxyphenyl] ethyl carbonate

[4-[(1E,3E)-5-[2-(4-benzhydryloxypiperidin-1-yl)ethylamino]-5-oxopenta-1,3-dienyl]-2-methoxyphenyl] ethyl carbonate (PubChem CID 6439232) has the molecular formula C35H40N2O6 and a molecular weight of 584.71 g/mol. Its IUPAC name is [4-[(1E,3E)-5-[2-(4-benzhydryloxypiperidin-1-yl)ethylamino]-5-oxopenta-1,3-dienyl]-2-methoxyphenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[(1E,3E)-5-[2-(4-benzhydryloxypiperidin-1-yl)ethylamino]-5-oxopenta-1,3-dienyl]-2-methoxyphenyl] ethyl carbonate
PubChem CID6439232
Molecular FormulaC35H40N2O6
Molecular Weight584.71 g/mol
Exact Mass584.29
IUPAC Name[4-[(1E,3E)-5-[2-(4-benzhydryloxypiperidin-1-yl)ethylamino]-5-oxopenta-1,3-dienyl]-2-methoxyphenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(/C=C/C=C/C(=O)NCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1OC
InChIInChI=1S/C35H40N2O6/c1-3-41-35(39)43-31-19-18-27(26-32(31)40-2)12-10-11-17-33(38)36-22-25-37-23-20-30(21-24-37)42-34(28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-19,26,30,34H,3,20-25H2,1-2H3,(H,36,38)/b12-10+,17-11+
InChIKeyLUOUCHOLMUUZBO-SVSXJNCISA-N
XLogP6.19
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.71
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[2-ethoxycarbonyloxy-4-[5-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-5-oxopenta-1,3-dienyl]phenyl] ethyl carbonate
CID 54518715
[4-[(1E,3E)-5-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethylamino]-5-oxopenta-1,3-dienyl]-2-methoxyphenyl] acetate
CID 10814826
5-[4-[4-(4-benzhydryloxypiperidin-1-yl)but-2-ynoxy]-3-methoxyphenyl]penta-2,4-dienoic acid
CID 139715560
2-amino-1-(4-benzhydryloxypiperidin-1-yl)-7-(3-methoxy-4-phenylmethoxyphenyl)hepta-4,6-dien-3-one
CID 154479433
(2E,4E)-5-(4-ethoxycarbonyloxy-3-methoxyphenyl)penta-2,4-dienoic acid
CID 19888946
4-amino-7-(4-benzhydryloxypiperidin-1-yl)-1-[3-methoxy-4-(2-methoxyethoxymethoxy)phenyl]hept-1-en-3-one
CID 154139888
4-amino-7-(4-benzhydryloxypiperidin-1-yl)-1-(4-hydroxy-3-methoxyphenyl)hept-1-en-3-one
CID 56989592
N-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)penta-2,4-dienamide
CID 154122262
(E)-N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 13362842
ethyl 6-[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoate
CID 19874399
(E)-3-(3,4-dimethoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6277320
ethyl 3-[4-[(3-chlorophenyl)-phenylmethoxy]piperidin-1-yl]propanoate
CID 10069658

Frequently Asked Questions

What is the IUPAC name of [4-[(1E,3E)-5-[2-(4-benzhydryloxypiperidin-1-yl)ethylamino]-5-oxopenta-1,3-dienyl]-2-methoxyphenyl] ethyl carbonate?
The IUPAC name of [4-[(1E,3E)-5-[2-(4-benzhydryloxypiperidin-1-yl)ethylamino]-5-oxopenta-1,3-dienyl]-2-methoxyphenyl] ethyl carbonate (CID 6439232) is [4-[(1E,3E)-5-[2-(4-benzhydryloxypiperidin-1-yl)ethylamino]-5-oxopenta-1,3-dienyl]-2-methoxyphenyl] ethyl carbonate.
What is the SMILES notation for [4-[(1E,3E)-5-[2-(4-benzhydryloxypiperidin-1-yl)ethylamino]-5-oxopenta-1,3-dienyl]-2-methoxyphenyl] ethyl carbonate?
The canonical SMILES for [4-[(1E,3E)-5-[2-(4-benzhydryloxypiperidin-1-yl)ethylamino]-5-oxopenta-1,3-dienyl]-2-methoxyphenyl] ethyl carbonate is CCOC(=O)Oc1ccc(/C=C/C=C/C(=O)NCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1OC.
What is the InChIKey of [4-[(1E,3E)-5-[2-(4-benzhydryloxypiperidin-1-yl)ethylamino]-5-oxopenta-1,3-dienyl]-2-methoxyphenyl] ethyl carbonate?
The InChIKey is LUOUCHOLMUUZBO-SVSXJNCISA-N. The full InChI is InChI=1S/C35H40N2O6/c1-3-41-35(39)43-31-19-18-27(26-32(31)40-2)12-10-11-17-33(38)36-22-25-37-23-20-30(21-24-37)42-34(28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-19,26,30,34H,3,20-25H2,1-2H3,(H,36,38)/b12-10+,17-11+.
What are the key properties of [4-[(1E,3E)-5-[2-(4-benzhydryloxypiperidin-1-yl)ethylamino]-5-oxopenta-1,3-dienyl]-2-methoxyphenyl] ethyl carbonate?
[4-[(1E,3E)-5-[2-(4-benzhydryloxypiperidin-1-yl)ethylamino]-5-oxopenta-1,3-dienyl]-2-methoxyphenyl] ethyl carbonate has a molecular weight of 584.71 g/mol, XLogP of 6.19, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1E,3E)-5-[2-(4-benzhydryloxypiperidin-1-yl)ethylamino]-5-oxopenta-1,3-dienyl]-2-methoxyphenyl] ethyl carbonate is sourced from PubChem (CID 6439232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).