[2-methoxy-4-[7-[3-methoxy-4-(piperazine-1-carbonyloxy)phenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] piperazine-1-carboxylate

C31H36N4O8 — CID 78090274

IUPAC[2-methoxy-4-[7-[3-methoxy-4-(piperazine-1-carbonyloxy)phenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] piperazine-1-carboxylate
SMILESCOc1cc(C=CC(=O)CC(=O)C=Cc2ccc(OC(=O)N3CCNCC3)c(OC)c2)ccc1OC(=O)N1CCNCC1
InChIInChI=1S/C31H36N4O8/c1-40-28-19-22(5-9-26(28)42-30(38)34-15-11-32-12-16-34)3-7-24(36)21-25(37)8-4-23-6-10-27(29(20-23)41-2)43-31(39)35-17-13-33-14-18-35/h3-10,19-20,32-33H,11-18,21H2,1-2H3
InChIKeyAYZPNKPSLIGQHH-UHFFFAOYSA-N
MW592.65 g/mol
LogP2.77
Rot. Bonds10

About [2-methoxy-4-[7-[3-methoxy-4-(piperazine-1-carbonyloxy)phenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] piperazine-1-carboxylate

[2-methoxy-4-[7-[3-methoxy-4-(piperazine-1-carbonyloxy)phenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] piperazine-1-carboxylate (PubChem CID 78090274) has the molecular formula C31H36N4O8 and a molecular weight of 592.65 g/mol. Its IUPAC name is [2-methoxy-4-[7-[3-methoxy-4-(piperazine-1-carbonyloxy)phenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] piperazine-1-carboxylate.

Molecular Properties

Compound Name[2-methoxy-4-[7-[3-methoxy-4-(piperazine-1-carbonyloxy)phenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] piperazine-1-carboxylate
PubChem CID78090274
Molecular FormulaC31H36N4O8
Molecular Weight592.65 g/mol
Exact Mass592.25
IUPAC Name[2-methoxy-4-[7-[3-methoxy-4-(piperazine-1-carbonyloxy)phenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] piperazine-1-carboxylate
SMILESCOc1cc(C=CC(=O)CC(=O)C=Cc2ccc(OC(=O)N3CCNCC3)c(OC)c2)ccc1OC(=O)N1CCNCC1
InChIInChI=1S/C31H36N4O8/c1-40-28-19-22(5-9-26(28)42-30(38)34-15-11-32-12-16-34)3-7-24(36)21-25(37)8-4-23-6-10-27(29(20-23)41-2)43-31(39)35-17-13-33-14-18-35/h3-10,19-20,32-33H,11-18,21H2,1-2H3
InChIKeyAYZPNKPSLIGQHH-UHFFFAOYSA-N
XLogP2.77
TPSA135.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.65
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(1E,6E)-7-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] piperazine-1-carboxylate
CID 71504243
[4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] piperidine-1-carboxylate
CID 78089913
[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] pyrrolidine-1-carboxylate
CID 71506632
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
[4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate
CID 123229969
(E)-3-(3-methoxy-4-propoxyphenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 39306054
[4-[(1E,6E)-7-[4-[(3R)-3-hydroxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (3R)-3-hydroxybutanoate
CID 148676132
[2-methoxy-4-(2-methoxycarbonyl-3-methylbutyl)phenyl] piperazine-1-carboxylate
CID 144528678
[4-[(1E,6E)-7-[4-(3-amino-2-methylpropanoyl)oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 3-amino-2-methylpropanoate
CID 159608553
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
1-(3,4-dimethoxyphenyl)pent-1-en-3-one
CID 85437711
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[7-[3-methoxy-4-(piperazine-1-carbonyloxy)phenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] piperazine-1-carboxylate?
The IUPAC name of [2-methoxy-4-[7-[3-methoxy-4-(piperazine-1-carbonyloxy)phenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] piperazine-1-carboxylate (CID 78090274) is [2-methoxy-4-[7-[3-methoxy-4-(piperazine-1-carbonyloxy)phenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] piperazine-1-carboxylate.
What is the SMILES notation for [2-methoxy-4-[7-[3-methoxy-4-(piperazine-1-carbonyloxy)phenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] piperazine-1-carboxylate?
The canonical SMILES for [2-methoxy-4-[7-[3-methoxy-4-(piperazine-1-carbonyloxy)phenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] piperazine-1-carboxylate is COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(OC(=O)N3CCNCC3)c(OC)c2)ccc1OC(=O)N1CCNCC1.
What is the InChIKey of [2-methoxy-4-[7-[3-methoxy-4-(piperazine-1-carbonyloxy)phenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] piperazine-1-carboxylate?
The InChIKey is AYZPNKPSLIGQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O8/c1-40-28-19-22(5-9-26(28)42-30(38)34-15-11-32-12-16-34)3-7-24(36)21-25(37)8-4-23-6-10-27(29(20-23)41-2)43-31(39)35-17-13-33-14-18-35/h3-10,19-20,32-33H,11-18,21H2,1-2H3.
What are the key properties of [2-methoxy-4-[7-[3-methoxy-4-(piperazine-1-carbonyloxy)phenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] piperazine-1-carboxylate?
[2-methoxy-4-[7-[3-methoxy-4-(piperazine-1-carbonyloxy)phenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] piperazine-1-carboxylate has a molecular weight of 592.65 g/mol, XLogP of 2.77, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[7-[3-methoxy-4-(piperazine-1-carbonyloxy)phenyl]-3,5-dioxohepta-1,6-dienyl]phenyl] piperazine-1-carboxylate is sourced from PubChem (CID 78090274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).