(2-methoxy-1-methylcyclohex-3-en-1-yl)methyl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamate

C26H29N3O6 — CID 142073349

IUPAC(2-methoxy-1-methylcyclohex-3-en-1-yl)methyl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamate
SMILESCOc1cc2ncnc(Oc3ccc(NC(=O)OCC4(C)CCC=CC4OC)cc3)c2cc1OC
InChIInChI=1S/C26H29N3O6/c1-26(12-6-5-7-23(26)33-4)15-34-25(30)29-17-8-10-18(11-9-17)35-24-19-13-21(31-2)22(32-3)14-20(19)27-16-28-24/h5,7-11,13-14,16,23H,6,12,15H2,1-4H3,(H,29,30)
InChIKeyFNEFTXDYRPUVQS-UHFFFAOYSA-N
MW479.53 g/mol
LogP5.36
Rot. Bonds8

About (2-methoxy-1-methylcyclohex-3-en-1-yl)methyl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamate

(2-methoxy-1-methylcyclohex-3-en-1-yl)methyl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamate (PubChem CID 142073349) has the molecular formula C26H29N3O6 and a molecular weight of 479.53 g/mol. Its IUPAC name is (2-methoxy-1-methylcyclohex-3-en-1-yl)methyl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamate.

Molecular Properties

Compound Name(2-methoxy-1-methylcyclohex-3-en-1-yl)methyl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamate
PubChem CID142073349
Molecular FormulaC26H29N3O6
Molecular Weight479.53 g/mol
Exact Mass479.21
IUPAC Name(2-methoxy-1-methylcyclohex-3-en-1-yl)methyl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamate
SMILESCOc1cc2ncnc(Oc3ccc(NC(=O)OCC4(C)CCC=CC4OC)cc3)c2cc1OC
InChIInChI=1S/C26H29N3O6/c1-26(12-6-5-7-23(26)33-4)15-34-25(30)29-17-8-10-18(11-9-17)35-24-19-13-21(31-2)22(32-3)14-20(19)27-16-28-24/h5,7-11,13-14,16,23H,6,12,15H2,1-4H3,(H,29,30)
InChIKeyFNEFTXDYRPUVQS-UHFFFAOYSA-N
XLogP5.36
TPSA101.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.53
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamate
CID 54582388
2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-N-(4-methoxyphenyl)-2-oxoacetamide
CID 155671308
1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(2-methoxyphenyl)urea
CID 22667241
1-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 22637143
2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]acetyl chloride
CID 86238128
1-N-[4-(6-carbamoyl-7-methoxyquinazolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 155755700
2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-N-(3-methoxyphenyl)acetamide
CID 57396557
1-(3-chloro-4-fluorophenyl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
CID 54586238
N-[[4-(6-hydroxy-7-methoxyquinazolin-4-yl)oxyphenyl]carbamothioyl]-1-methylcyclohexane-1-carboxamide
CID 142073455
N-[3-[(cyclopropylamino)methyl]-5-methoxyphenyl]-2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]acetamide
CID 66907457
[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinazolin-7-yl] (2R)-2,4-dimethylpiperazine-1-carboxylate
CID 142610249
N-[[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamothioyl]-2-iodobenzamide
CID 58738973

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-1-methylcyclohex-3-en-1-yl)methyl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamate?
The IUPAC name of (2-methoxy-1-methylcyclohex-3-en-1-yl)methyl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamate (CID 142073349) is (2-methoxy-1-methylcyclohex-3-en-1-yl)methyl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamate.
What is the SMILES notation for (2-methoxy-1-methylcyclohex-3-en-1-yl)methyl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamate?
The canonical SMILES for (2-methoxy-1-methylcyclohex-3-en-1-yl)methyl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamate is COc1cc2ncnc(Oc3ccc(NC(=O)OCC4(C)CCC=CC4OC)cc3)c2cc1OC.
What is the InChIKey of (2-methoxy-1-methylcyclohex-3-en-1-yl)methyl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamate?
The InChIKey is FNEFTXDYRPUVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O6/c1-26(12-6-5-7-23(26)33-4)15-34-25(30)29-17-8-10-18(11-9-17)35-24-19-13-21(31-2)22(32-3)14-20(19)27-16-28-24/h5,7-11,13-14,16,23H,6,12,15H2,1-4H3,(H,29,30).
What are the key properties of (2-methoxy-1-methylcyclohex-3-en-1-yl)methyl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamate?
(2-methoxy-1-methylcyclohex-3-en-1-yl)methyl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamate has a molecular weight of 479.53 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-1-methylcyclohex-3-en-1-yl)methyl N-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]carbamate is sourced from PubChem (CID 142073349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).