4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]-N-(4-phenoxyphenyl)piperazine-1-carboxamide

C29H31N5O5 — CID 10301981

IUPAC4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]-N-(4-phenoxyphenyl)piperazine-1-carboxamide
SMILESCOCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OC
InChIInChI=1S/C29H31N5O5/c1-36-16-17-38-27-19-25-24(18-26(27)37-2)28(31-20-30-25)33-12-14-34(15-13-33)29(35)32-21-8-10-23(11-9-21)39-22-6-4-3-5-7-22/h3-11,18-20H,12-17H2,1-2H3,(H,32,35)
InChIKeyLMKMUVLPGIGOSF-UHFFFAOYSA-N
MW529.60 g/mol
LogP4.81
Rot. Bonds9

About 4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]-N-(4-phenoxyphenyl)piperazine-1-carboxamide

4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]-N-(4-phenoxyphenyl)piperazine-1-carboxamide (PubChem CID 10301981) has the molecular formula C29H31N5O5 and a molecular weight of 529.60 g/mol. Its IUPAC name is 4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]-N-(4-phenoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]-N-(4-phenoxyphenyl)piperazine-1-carboxamide
PubChem CID10301981
Molecular FormulaC29H31N5O5
Molecular Weight529.60 g/mol
Exact Mass529.23
IUPAC Name4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]-N-(4-phenoxyphenyl)piperazine-1-carboxamide
SMILESCOCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OC
InChIInChI=1S/C29H31N5O5/c1-36-16-17-38-27-19-25-24(18-26(27)37-2)28(31-20-30-25)33-12-14-34(15-13-33)29(35)32-21-8-10-23(11-9-21)39-22-6-4-3-5-7-22/h3-11,18-20H,12-17H2,1-2H3,(H,32,35)
InChIKeyLMKMUVLPGIGOSF-UHFFFAOYSA-N
XLogP4.81
TPSA98.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]-N-(4-phenoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]-N-(4-phenoxyphenyl)piperazine-1-carboxamide (CID 10301981) is 4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]-N-(4-phenoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]-N-(4-phenoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]-N-(4-phenoxyphenyl)piperazine-1-carboxamide is COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OC.
What is the InChIKey of 4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]-N-(4-phenoxyphenyl)piperazine-1-carboxamide?
The InChIKey is LMKMUVLPGIGOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O5/c1-36-16-17-38-27-19-25-24(18-26(27)37-2)28(31-20-30-25)33-12-14-34(15-13-33)29(35)32-21-8-10-23(11-9-21)39-22-6-4-3-5-7-22/h3-11,18-20H,12-17H2,1-2H3,(H,32,35).
What are the key properties of 4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]-N-(4-phenoxyphenyl)piperazine-1-carboxamide?
4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]-N-(4-phenoxyphenyl)piperazine-1-carboxamide has a molecular weight of 529.60 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]-N-(4-phenoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 10301981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).