methyl 3-[(4-methoxyphenyl)methyl]-4-oxo-2-(4-phenylpiperazin-1-yl)quinazoline-7-carboxylate

C28H28N4O4 — CID 50840696

IUPACmethyl 3-[(4-methoxyphenyl)methyl]-4-oxo-2-(4-phenylpiperazin-1-yl)quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(N3CCN(c4ccccc4)CC3)nc2c1
InChIInChI=1S/C28H28N4O4/c1-35-23-11-8-20(9-12-23)19-32-26(33)24-13-10-21(27(34)36-2)18-25(24)29-28(32)31-16-14-30(15-17-31)22-6-4-3-5-7-22/h3-13,18H,14-17,19H2,1-2H3
InChIKeyUQKNAVLEFXWTKD-UHFFFAOYSA-N
MW484.56 g/mol
LogP3.57
Rot. Bonds6

About methyl 3-[(4-methoxyphenyl)methyl]-4-oxo-2-(4-phenylpiperazin-1-yl)quinazoline-7-carboxylate

methyl 3-[(4-methoxyphenyl)methyl]-4-oxo-2-(4-phenylpiperazin-1-yl)quinazoline-7-carboxylate (PubChem CID 50840696) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is methyl 3-[(4-methoxyphenyl)methyl]-4-oxo-2-(4-phenylpiperazin-1-yl)quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-methoxyphenyl)methyl]-4-oxo-2-(4-phenylpiperazin-1-yl)quinazoline-7-carboxylate
PubChem CID50840696
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Namemethyl 3-[(4-methoxyphenyl)methyl]-4-oxo-2-(4-phenylpiperazin-1-yl)quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(N3CCN(c4ccccc4)CC3)nc2c1
InChIInChI=1S/C28H28N4O4/c1-35-23-11-8-20(9-12-23)19-32-26(33)24-13-10-21(27(34)36-2)18-25(24)29-28(32)31-16-14-30(15-17-31)22-6-4-3-5-7-22/h3-13,18H,14-17,19H2,1-2H3
InChIKeyUQKNAVLEFXWTKD-UHFFFAOYSA-N
XLogP3.57
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-[(4-methoxyphenyl)methyl]-4-oxo-2-(4-phenylpiperazin-1-yl)quinazoline-7-carboxylate with MolForge

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Related Compounds

methyl 3-benzyl-2-morpholin-4-yl-4-oxoquinazoline-7-carboxylate
CID 50840851
methyl 4-oxo-3-(2-phenylethyl)-2-(4-phenylpiperazin-1-yl)quinazoline-7-carboxylate
CID 53200341
methyl 3-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)-4-oxoquinazoline-7-carboxylate
CID 53200456
methyl 3-(3-chlorophenyl)-4-oxo-2-(4-phenylpiperazin-1-yl)quinazoline-7-carboxylate
CID 53200408
methyl 2-morpholin-4-yl-4-oxo-3-phenylquinazoline-7-carboxylate
CID 22425302
3-[(3-fluoro-4-methoxyphenyl)methyl]-2-(4-phenylpiperazin-1-yl)quinazolin-4-one
CID 71802774
3-benzyl-4-oxo-N-propyl-2-pyrrolidin-1-ylquinazoline-7-carboxamide
CID 53052428
methyl 3-(3,5-dimethoxyphenyl)-2-morpholin-4-yl-4-oxoquinazoline-7-carboxylate
CID 53200436
3-benzyl-4-oxo-N-phenyl-2-pyrrolidin-1-ylquinazoline-7-carboxamide
CID 53052429
methyl 1-benzyl-2-(4-methylpiperidin-1-yl)benzimidazole-5-carboxylate
CID 10546679
3-benzyl-N-[(2-methylphenyl)methyl]-4-oxo-2-pyrrolidin-1-ylquinazoline-7-carboxamide
CID 53052459
3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-2-phenacylsulfanylquinazolin-4-one
CID 5096012

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methoxyphenyl)methyl]-4-oxo-2-(4-phenylpiperazin-1-yl)quinazoline-7-carboxylate?
The IUPAC name of methyl 3-[(4-methoxyphenyl)methyl]-4-oxo-2-(4-phenylpiperazin-1-yl)quinazoline-7-carboxylate (CID 50840696) is methyl 3-[(4-methoxyphenyl)methyl]-4-oxo-2-(4-phenylpiperazin-1-yl)quinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-[(4-methoxyphenyl)methyl]-4-oxo-2-(4-phenylpiperazin-1-yl)quinazoline-7-carboxylate?
The canonical SMILES for methyl 3-[(4-methoxyphenyl)methyl]-4-oxo-2-(4-phenylpiperazin-1-yl)quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(N3CCN(c4ccccc4)CC3)nc2c1.
What is the InChIKey of methyl 3-[(4-methoxyphenyl)methyl]-4-oxo-2-(4-phenylpiperazin-1-yl)quinazoline-7-carboxylate?
The InChIKey is UQKNAVLEFXWTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-35-23-11-8-20(9-12-23)19-32-26(33)24-13-10-21(27(34)36-2)18-25(24)29-28(32)31-16-14-30(15-17-31)22-6-4-3-5-7-22/h3-13,18H,14-17,19H2,1-2H3.
What are the key properties of methyl 3-[(4-methoxyphenyl)methyl]-4-oxo-2-(4-phenylpiperazin-1-yl)quinazoline-7-carboxylate?
methyl 3-[(4-methoxyphenyl)methyl]-4-oxo-2-(4-phenylpiperazin-1-yl)quinazoline-7-carboxylate has a molecular weight of 484.56 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methoxyphenyl)methyl]-4-oxo-2-(4-phenylpiperazin-1-yl)quinazoline-7-carboxylate is sourced from PubChem (CID 50840696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).