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

C25H29N5O5 — CID 55681411

IUPAC4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]butanamide
SMILESCOc1cc2ncn(CCCC(=O)NCc3ccc(N4CCNC(=O)C4)cc3)c(=O)c2cc1OC
InChIInChI=1S/C25H29N5O5/c1-34-21-12-19-20(13-22(21)35-2)28-16-30(25(19)33)10-3-4-23(31)27-14-17-5-7-18(8-6-17)29-11-9-26-24(32)15-29/h5-8,12-13,16H,3-4,9-11,14-15H2,1-2H3,(H,26,32)(H,27,31)
InChIKeySTASBIBYQPEHAS-UHFFFAOYSA-N
MW479.54 g/mol
LogP1.45
Rot. Bonds9

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

4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]butanamide (PubChem CID 55681411) has the molecular formula C25H29N5O5 and a molecular weight of 479.54 g/mol. Its IUPAC name is 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]butanamide
PubChem CID55681411
Molecular FormulaC25H29N5O5
Molecular Weight479.54 g/mol
Exact Mass479.22
IUPAC Name4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]butanamide
SMILESCOc1cc2ncn(CCCC(=O)NCc3ccc(N4CCNC(=O)C4)cc3)c(=O)c2cc1OC
InChIInChI=1S/C25H29N5O5/c1-34-21-12-19-20(13-22(21)35-2)28-16-30(25(19)33)10-3-4-23(31)27-14-17-5-7-18(8-6-17)29-11-9-26-24(32)15-29/h5-8,12-13,16H,3-4,9-11,14-15H2,1-2H3,(H,26,32)(H,27,31)
InChIKeySTASBIBYQPEHAS-UHFFFAOYSA-N
XLogP1.45
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 55455013
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-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]butanamide
CID 46477188
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]butanamide
CID 55455208
N-[2-(4-tert-butylphenyl)ethyl]-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide
CID 46442118
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(2,2,2-trifluoroethyl)butanamide
CID 51276831
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-(2,2-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-(2-methylphenoxy)ethyl]butanamide
CID 55908483
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-phenylacetyl)butanehydrazide
CID 46520770

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]butanamide?
The IUPAC name of 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]butanamide (CID 55681411) is 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]butanamide.
What is the SMILES notation for 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]butanamide?
The canonical SMILES for 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]butanamide is COc1cc2ncn(CCCC(=O)NCc3ccc(N4CCNC(=O)C4)cc3)c(=O)c2cc1OC.
What is the InChIKey of 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]butanamide?
The InChIKey is STASBIBYQPEHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O5/c1-34-21-12-19-20(13-22(21)35-2)28-16-30(25(19)33)10-3-4-23(31)27-14-17-5-7-18(8-6-17)29-11-9-26-24(32)15-29/h5-8,12-13,16H,3-4,9-11,14-15H2,1-2H3,(H,26,32)(H,27,31).
What are the key properties of 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]butanamide?
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]butanamide has a molecular weight of 479.54 g/mol, XLogP of 1.45, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]butanamide is sourced from PubChem (CID 55681411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).