methyl 3-[(3-benzhydryl-2-methyl-4-oxoquinazolin-6-yl)-methylamino]benzoate

C31H27N3O3 — CID 44514505

IUPACmethyl 3-[(3-benzhydryl-2-methyl-4-oxoquinazolin-6-yl)-methylamino]benzoate
SMILESCOC(=O)c1cccc(N(C)c2ccc3nc(C)n(C(c4ccccc4)c4ccccc4)c(=O)c3c2)c1
InChIInChI=1S/C31H27N3O3/c1-21-32-28-18-17-26(33(2)25-16-10-15-24(19-25)31(36)37-3)20-27(28)30(35)34(21)29(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-20,29H,1-3H3
InChIKeyFYTGBOWWZMAXIT-UHFFFAOYSA-N
MW489.58 g/mol
LogP5.90
Rot. Bonds6

About methyl 3-[(3-benzhydryl-2-methyl-4-oxoquinazolin-6-yl)-methylamino]benzoate

methyl 3-[(3-benzhydryl-2-methyl-4-oxoquinazolin-6-yl)-methylamino]benzoate (PubChem CID 44514505) has the molecular formula C31H27N3O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is methyl 3-[(3-benzhydryl-2-methyl-4-oxoquinazolin-6-yl)-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3-benzhydryl-2-methyl-4-oxoquinazolin-6-yl)-methylamino]benzoate
PubChem CID44514505
Molecular FormulaC31H27N3O3
Molecular Weight489.58 g/mol
Exact Mass489.21
IUPAC Namemethyl 3-[(3-benzhydryl-2-methyl-4-oxoquinazolin-6-yl)-methylamino]benzoate
SMILESCOC(=O)c1cccc(N(C)c2ccc3nc(C)n(C(c4ccccc4)c4ccccc4)c(=O)c3c2)c1
InChIInChI=1S/C31H27N3O3/c1-21-32-28-18-17-26(33(2)25-16-10-15-24(19-25)31(36)37-3)20-27(28)30(35)34(21)29(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-20,29H,1-3H3
InChIKeyFYTGBOWWZMAXIT-UHFFFAOYSA-N
XLogP5.90
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-benzhydryl-2-methyl-4-oxoquinazolin-6-yl)-methylamino]benzoate?
The IUPAC name of methyl 3-[(3-benzhydryl-2-methyl-4-oxoquinazolin-6-yl)-methylamino]benzoate (CID 44514505) is methyl 3-[(3-benzhydryl-2-methyl-4-oxoquinazolin-6-yl)-methylamino]benzoate.
What is the SMILES notation for methyl 3-[(3-benzhydryl-2-methyl-4-oxoquinazolin-6-yl)-methylamino]benzoate?
The canonical SMILES for methyl 3-[(3-benzhydryl-2-methyl-4-oxoquinazolin-6-yl)-methylamino]benzoate is COC(=O)c1cccc(N(C)c2ccc3nc(C)n(C(c4ccccc4)c4ccccc4)c(=O)c3c2)c1.
What is the InChIKey of methyl 3-[(3-benzhydryl-2-methyl-4-oxoquinazolin-6-yl)-methylamino]benzoate?
The InChIKey is FYTGBOWWZMAXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O3/c1-21-32-28-18-17-26(33(2)25-16-10-15-24(19-25)31(36)37-3)20-27(28)30(35)34(21)29(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-20,29H,1-3H3.
What are the key properties of methyl 3-[(3-benzhydryl-2-methyl-4-oxoquinazolin-6-yl)-methylamino]benzoate?
methyl 3-[(3-benzhydryl-2-methyl-4-oxoquinazolin-6-yl)-methylamino]benzoate has a molecular weight of 489.58 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-benzhydryl-2-methyl-4-oxoquinazolin-6-yl)-methylamino]benzoate is sourced from PubChem (CID 44514505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).