methyl 3-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoylamino]-4-pyrrolidin-1-ylbenzoate

C26H30N4O6 — CID 55515079

IUPACmethyl 3-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoylamino]-4-pyrrolidin-1-ylbenzoate
SMILESCOC(=O)c1ccc(N2CCCC2)c(NC(=O)CCCn2cnc3cc(OC)c(OC)cc3c2=O)c1
InChIInChI=1S/C26H30N4O6/c1-34-22-14-18-19(15-23(22)35-2)27-16-30(25(18)32)12-6-7-24(31)28-20-13-17(26(33)36-3)8-9-21(20)29-10-4-5-11-29/h8-9,13-16H,4-7,10-12H2,1-3H3,(H,28,31)
InChIKeyQJGFGHRBIGMZJD-UHFFFAOYSA-N
MW494.55 g/mol
LogP3.22
Rot. Bonds9

About methyl 3-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoylamino]-4-pyrrolidin-1-ylbenzoate

methyl 3-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoylamino]-4-pyrrolidin-1-ylbenzoate (PubChem CID 55515079) has the molecular formula C26H30N4O6 and a molecular weight of 494.55 g/mol. Its IUPAC name is methyl 3-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoylamino]-4-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoylamino]-4-pyrrolidin-1-ylbenzoate
PubChem CID55515079
Molecular FormulaC26H30N4O6
Molecular Weight494.55 g/mol
Exact Mass494.22
IUPAC Namemethyl 3-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoylamino]-4-pyrrolidin-1-ylbenzoate
SMILESCOC(=O)c1ccc(N2CCCC2)c(NC(=O)CCCn2cnc3cc(OC)c(OC)cc3c2=O)c1
InChIInChI=1S/C26H30N4O6/c1-34-22-14-18-19(15-23(22)35-2)27-16-30(25(18)32)12-6-7-24(31)28-20-13-17(26(33)36-3)8-9-21(20)29-10-4-5-11-29/h8-9,13-16H,4-7,10-12H2,1-3H3,(H,28,31)
InChIKeyQJGFGHRBIGMZJD-UHFFFAOYSA-N
XLogP3.22
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoylamino]-4-pyrrolidin-1-ylbenzoate with MolForge

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Related Compounds

methyl 3-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoylamino]-4-fluorobenzoate
CID 46519363
methyl 4-[3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanoylamino]benzoate
CID 39377823
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 55455013
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide
CID 55460415
N-cyclohexyl-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide
CID 46558346
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]butanamide
CID 46477188
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[3-[(2-methoxyacetyl)amino]phenyl]butanamide
CID 55566505
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[4-(2-oxoimidazolidin-1-yl)phenyl]butanamide
CID 46680595
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(1H-indazol-7-yl)butanamide
CID 55547797
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N'-(2-phenylacetyl)butanehydrazide
CID 46520770
4-[3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanoylamino]benzamide
CID 39377637
N-(4-acetyl-1,3-thiazol-2-yl)-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide
CID 55456466

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoylamino]-4-pyrrolidin-1-ylbenzoate?
The IUPAC name of methyl 3-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoylamino]-4-pyrrolidin-1-ylbenzoate (CID 55515079) is methyl 3-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoylamino]-4-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for methyl 3-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoylamino]-4-pyrrolidin-1-ylbenzoate?
The canonical SMILES for methyl 3-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoylamino]-4-pyrrolidin-1-ylbenzoate is COC(=O)c1ccc(N2CCCC2)c(NC(=O)CCCn2cnc3cc(OC)c(OC)cc3c2=O)c1.
What is the InChIKey of methyl 3-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoylamino]-4-pyrrolidin-1-ylbenzoate?
The InChIKey is QJGFGHRBIGMZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O6/c1-34-22-14-18-19(15-23(22)35-2)27-16-30(25(18)32)12-6-7-24(31)28-20-13-17(26(33)36-3)8-9-21(20)29-10-4-5-11-29/h8-9,13-16H,4-7,10-12H2,1-3H3,(H,28,31).
What are the key properties of methyl 3-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoylamino]-4-pyrrolidin-1-ylbenzoate?
methyl 3-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoylamino]-4-pyrrolidin-1-ylbenzoate has a molecular weight of 494.55 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoylamino]-4-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 55515079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).