1-[4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-3,6-dioxocyclohexen-1-yl]piperidine-4-carboxylic acid

C24H26N4O7 — CID 90717190

IUPAC1-[4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-3,6-dioxocyclohexen-1-yl]piperidine-4-carboxylic acid
SMILESCOCCOc1cc2ncnc(/N=C3\CC(=O)C(N4CCC(C(=O)O)CC4)=CC3=O)c2cc1OC
InChIInChI=1S/C24H26N4O7/c1-33-7-8-35-22-11-16-15(9-21(22)34-2)23(26-13-25-16)27-17-10-20(30)18(12-19(17)29)28-5-3-14(4-6-28)24(31)32/h9,11-14H,3-8,10H2,1-2H3,(H,31,32)/b27-17+
InChIKeyQRMSLCYCVDMDOP-WPWMEQJKSA-N
MW482.49 g/mol
LogP1.96
Rot. Bonds8

About 1-[4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-3,6-dioxocyclohexen-1-yl]piperidine-4-carboxylic acid

1-[4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-3,6-dioxocyclohexen-1-yl]piperidine-4-carboxylic acid (PubChem CID 90717190) has the molecular formula C24H26N4O7 and a molecular weight of 482.49 g/mol. Its IUPAC name is 1-[4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-3,6-dioxocyclohexen-1-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-3,6-dioxocyclohexen-1-yl]piperidine-4-carboxylic acid
PubChem CID90717190
Molecular FormulaC24H26N4O7
Molecular Weight482.49 g/mol
Exact Mass482.18
IUPAC Name1-[4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-3,6-dioxocyclohexen-1-yl]piperidine-4-carboxylic acid
SMILESCOCCOc1cc2ncnc(/N=C3\CC(=O)C(N4CCC(C(=O)O)CC4)=CC3=O)c2cc1OC
InChIInChI=1S/C24H26N4O7/c1-33-7-8-35-22-11-16-15(9-21(22)34-2)23(26-13-25-16)27-17-10-20(30)18(12-19(17)29)28-5-3-14(4-6-28)24(31)32/h9,11-14H,3-8,10H2,1-2H3,(H,31,32)/b27-17+
InChIKeyQRMSLCYCVDMDOP-WPWMEQJKSA-N
XLogP1.96
TPSA140.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-2-[4-(3-phenylprop-2-enoyl)phenoxy]cyclohex-2-ene-1,4-dione
CID 91389039
5-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]imino-2-prop-2-ynoxycyclohex-2-ene-1,4-dione
CID 91936420
2-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-5-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione
CID 11553614
3-methoxy-5-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-2-(1,3-thiazol-5-ylsulfanyl)cyclohex-2-ene-1,4-dione
CID 90746518
2-(4-ethylpiperazin-1-yl)-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione
CID 11648430
1-(6,7-dimethoxyquinolin-4-yl)piperidine-4-carboxylic acid
CID 155125461
3-[4-chloro-6-(2-methoxyethoxy)quinazolin-7-yl]oxypropanoic acid
CID 163197326
2-[(6,7-dimethoxyquinazolin-4-yl)amino]-5-piperidin-1-ylcyclohexa-2,5-diene-1,4-dione
CID 11668355
2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylsulfamoylcarbamic acid
CID 155125453
4-(6-ethoxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxylic acid
CID 22707631
2-[4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]oxypyrazol-1-yl]acetic acid
CID 69074338
2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethoxy-phenylphosphinic acid
CID 175033782

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-3,6-dioxocyclohexen-1-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-3,6-dioxocyclohexen-1-yl]piperidine-4-carboxylic acid (CID 90717190) is 1-[4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-3,6-dioxocyclohexen-1-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-3,6-dioxocyclohexen-1-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-3,6-dioxocyclohexen-1-yl]piperidine-4-carboxylic acid is COCCOc1cc2ncnc(/N=C3\CC(=O)C(N4CCC(C(=O)O)CC4)=CC3=O)c2cc1OC.
What is the InChIKey of 1-[4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-3,6-dioxocyclohexen-1-yl]piperidine-4-carboxylic acid?
The InChIKey is QRMSLCYCVDMDOP-WPWMEQJKSA-N. The full InChI is InChI=1S/C24H26N4O7/c1-33-7-8-35-22-11-16-15(9-21(22)34-2)23(26-13-25-16)27-17-10-20(30)18(12-19(17)29)28-5-3-14(4-6-28)24(31)32/h9,11-14H,3-8,10H2,1-2H3,(H,31,32)/b27-17+.
What are the key properties of 1-[4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-3,6-dioxocyclohexen-1-yl]piperidine-4-carboxylic acid?
1-[4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-3,6-dioxocyclohexen-1-yl]piperidine-4-carboxylic acid has a molecular weight of 482.49 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-3,6-dioxocyclohexen-1-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 90717190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).