4-(6,7-diethoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide

C29H31N5O4 — CID 11168221

IUPAC4-(6,7-diethoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
SMILESCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OCC
InChIInChI=1S/C29H31N5O4/c1-3-36-26-18-24-25(19-27(26)37-4-2)30-20-31-28(24)33-14-16-34(17-15-33)29(35)32-21-10-12-23(13-11-21)38-22-8-6-5-7-9-22/h5-13,18-20H,3-4,14-17H2,1-2H3,(H,32,35)
InChIKeySWGWXWKAZGNYQO-UHFFFAOYSA-N
MW513.60 g/mol
LogP5.57
Rot. Bonds8

About 4-(6,7-diethoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide

4-(6,7-diethoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide (PubChem CID 11168221) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is 4-(6,7-diethoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(6,7-diethoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
PubChem CID11168221
Molecular FormulaC29H31N5O4
Molecular Weight513.60 g/mol
Exact Mass513.24
IUPAC Name4-(6,7-diethoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
SMILESCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OCC
InChIInChI=1S/C29H31N5O4/c1-3-36-26-18-24-25(19-27(26)37-4-2)30-20-31-28(24)33-14-16-34(17-15-33)29(35)32-21-10-12-23(13-11-21)38-22-8-6-5-7-9-22/h5-13,18-20H,3-4,14-17H2,1-2H3,(H,32,35)
InChIKeySWGWXWKAZGNYQO-UHFFFAOYSA-N
XLogP5.57
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.60
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(6,7-diethoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(6,7-diethoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide (CID 11168221) is 4-(6,7-diethoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(6,7-diethoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(6,7-diethoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide is CCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OCC.
What is the InChIKey of 4-(6,7-diethoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide?
The InChIKey is SWGWXWKAZGNYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-3-36-26-18-24-25(19-27(26)37-4-2)30-20-31-28(24)33-14-16-34(17-15-33)29(35)32-21-10-12-23(13-11-21)38-22-8-6-5-7-9-22/h5-13,18-20H,3-4,14-17H2,1-2H3,(H,32,35).
What are the key properties of 4-(6,7-diethoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide?
4-(6,7-diethoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide has a molecular weight of 513.60 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-diethoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 11168221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).