4-(6-ethoxy-7-methoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide

C28H29N5O4 — CID 11191231

IUPAC4-(6-ethoxy-7-methoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
SMILESCCOc1cc2c(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)ncnc2cc1OC
InChIInChI=1S/C28H29N5O4/c1-3-36-26-17-23-24(18-25(26)35-2)29-19-30-27(23)32-13-15-33(16-14-32)28(34)31-20-9-11-22(12-10-20)37-21-7-5-4-6-8-21/h4-12,17-19H,3,13-16H2,1-2H3,(H,31,34)
InChIKeyJGKOYPCMHIRHNF-UHFFFAOYSA-N
MW499.57 g/mol
LogP5.18
Rot. Bonds7

About 4-(6-ethoxy-7-methoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide

4-(6-ethoxy-7-methoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide (PubChem CID 11191231) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is 4-(6-ethoxy-7-methoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(6-ethoxy-7-methoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
PubChem CID11191231
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Name4-(6-ethoxy-7-methoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
SMILESCCOc1cc2c(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)ncnc2cc1OC
InChIInChI=1S/C28H29N5O4/c1-3-36-26-17-23-24(18-25(26)35-2)29-19-30-27(23)32-13-15-33(16-14-32)28(34)31-20-9-11-22(12-10-20)37-21-7-5-4-6-8-21/h4-12,17-19H,3,13-16H2,1-2H3,(H,31,34)
InChIKeyJGKOYPCMHIRHNF-UHFFFAOYSA-N
XLogP5.18
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.57
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(6-ethoxy-7-methoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(6-ethoxy-7-methoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide (CID 11191231) is 4-(6-ethoxy-7-methoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(6-ethoxy-7-methoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(6-ethoxy-7-methoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide is CCOc1cc2c(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)ncnc2cc1OC.
What is the InChIKey of 4-(6-ethoxy-7-methoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide?
The InChIKey is JGKOYPCMHIRHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4/c1-3-36-26-17-23-24(18-25(26)35-2)29-19-30-27(23)32-13-15-33(16-14-32)28(34)31-20-9-11-22(12-10-20)37-21-7-5-4-6-8-21/h4-12,17-19H,3,13-16H2,1-2H3,(H,31,34).
What are the key properties of 4-(6-ethoxy-7-methoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide?
4-(6-ethoxy-7-methoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide has a molecular weight of 499.57 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-ethoxy-7-methoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 11191231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).