4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]butanamide

C26H30N4O5 — CID 46477188

IUPAC4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]butanamide
SMILESCOc1cc2ncn(CCCC(=O)NCc3cccc(C(=O)N4CCCC4)c3)c(=O)c2cc1OC
InChIInChI=1S/C26H30N4O5/c1-34-22-14-20-21(15-23(22)35-2)28-17-30(26(20)33)12-6-9-24(31)27-16-18-7-5-8-19(13-18)25(32)29-10-3-4-11-29/h5,7-8,13-15,17H,3-4,6,9-12,16H2,1-2H3,(H,27,31)
InChIKeyHTBKHNUAWRSFLN-UHFFFAOYSA-N
MW478.55 g/mol
LogP2.75
Rot. Bonds9

About 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]butanamide

4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]butanamide (PubChem CID 46477188) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]butanamide
PubChem CID46477188
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Name4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]butanamide
SMILESCOc1cc2ncn(CCCC(=O)NCc3cccc(C(=O)N4CCCC4)c3)c(=O)c2cc1OC
InChIInChI=1S/C26H30N4O5/c1-34-22-14-20-21(15-23(22)35-2)28-17-30(26(20)33)12-6-9-24(31)27-16-18-7-5-8-19(13-18)25(32)29-10-3-4-11-29/h5,7-8,13-15,17H,3-4,6,9-12,16H2,1-2H3,(H,27,31)
InChIKeyHTBKHNUAWRSFLN-UHFFFAOYSA-N
XLogP2.75
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 55455013
3-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]-4-oxobutyl]-6,7-dimethoxyquinazolin-4-one
CID 55587076
6,7-dimethoxy-3-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]-4-oxobutyl]quinazolin-4-one
CID 55573970
N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide
CID 55522180
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N'-(2-phenylacetyl)butanehydrazide
CID 46520770
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]butanamide
CID 55681411
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(2,2-diphenylethyl)butanamide
CID 46461895
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide
CID 55519525
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]butanamide
CID 46666783
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(2,2,2-trifluoroethyl)butanamide
CID 51276831
N-cyclohexyl-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide
CID 46558346
methyl 3-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoylamino]-4-pyrrolidin-1-ylbenzoate
CID 55515079

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]butanamide?
The IUPAC name of 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]butanamide (CID 46477188) is 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]butanamide.
What is the SMILES notation for 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]butanamide?
The canonical SMILES for 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]butanamide is COc1cc2ncn(CCCC(=O)NCc3cccc(C(=O)N4CCCC4)c3)c(=O)c2cc1OC.
What is the InChIKey of 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]butanamide?
The InChIKey is HTBKHNUAWRSFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-34-22-14-20-21(15-23(22)35-2)28-17-30(26(20)33)12-6-9-24(31)27-16-18-7-5-8-19(13-18)25(32)29-10-3-4-11-29/h5,7-8,13-15,17H,3-4,6,9-12,16H2,1-2H3,(H,27,31).
What are the key properties of 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]butanamide?
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]butanamide has a molecular weight of 478.55 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]butanamide is sourced from PubChem (CID 46477188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).