2-[2-[7-(4-acetylpiperazin-1-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]-4H-isoquinoline-1,3-dione

C35H37N5O6 — CID 177158470

IUPAC2-[2-[7-(4-acetylpiperazin-1-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]-4H-isoquinoline-1,3-dione
SMILESCOc1ccc(CCn2c(CCN3C(=O)Cc4ccccc4C3=O)nc3cc(N4CCN(C(C)=O)CC4)ccc3c2=O)cc1OC
InChIInChI=1S/C35H37N5O6/c1-23(41)37-16-18-38(19-17-37)26-9-10-28-29(22-26)36-32(13-15-40-33(42)21-25-6-4-5-7-27(25)34(40)43)39(35(28)44)14-12-24-8-11-30(45-2)31(20-24)46-3/h4-11,20,22H,12-19,21H2,1-3H3
InChIKeyHLPFDBSLPLEQCN-UHFFFAOYSA-N
MW623.71 g/mol
LogP3.09
Rot. Bonds9

About 2-[2-[7-(4-acetylpiperazin-1-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]-4H-isoquinoline-1,3-dione

2-[2-[7-(4-acetylpiperazin-1-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]-4H-isoquinoline-1,3-dione (PubChem CID 177158470) has the molecular formula C35H37N5O6 and a molecular weight of 623.71 g/mol. Its IUPAC name is 2-[2-[7-(4-acetylpiperazin-1-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-[7-(4-acetylpiperazin-1-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]-4H-isoquinoline-1,3-dione
PubChem CID177158470
Molecular FormulaC35H37N5O6
Molecular Weight623.71 g/mol
Exact Mass623.27
IUPAC Name2-[2-[7-(4-acetylpiperazin-1-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]-4H-isoquinoline-1,3-dione
SMILESCOc1ccc(CCn2c(CCN3C(=O)Cc4ccccc4C3=O)nc3cc(N4CCN(C(C)=O)CC4)ccc3c2=O)cc1OC
InChIInChI=1S/C35H37N5O6/c1-23(41)37-16-18-38(19-17-37)26-9-10-28-29(22-26)36-32(13-15-40-33(42)21-25-6-4-5-7-27(25)34(40)43)39(35(28)44)14-12-24-8-11-30(45-2)31(20-24)46-3/h4-11,20,22H,12-19,21H2,1-3H3
InChIKeyHLPFDBSLPLEQCN-UHFFFAOYSA-N
XLogP3.09
TPSA114.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.71
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[2-[7-(4-acetylpiperazin-1-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]-4H-isoquinoline-1,3-dione with MolForge

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Related Compounds

2-[2-[6-chloro-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione
CID 177158980
2-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]-4-(2-morpholin-4-ylethyl)isoindole-1,3-dione
CID 177159086
2-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]-4-propan-2-yloxyisoindole-1,3-dione
CID 177159194
[1-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3H-benzo[g]indol-5-yl] acetate
CID 10525324
2-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 10859894
4-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxoquinazolin-6-yl]ethyl]-2-[2-[4-oxo-3-(2-pyrazol-1-ylethyl)quinazolin-2-yl]ethyl]isoindole-1,3-dione
CID 177159063
2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione
CID 9272079
2-[2-[5-[2,3-dimethoxy-5-[2-[7-[(2S,6R)-2-(methoxymethyl)-6-methylmorpholin-4-yl]-4-oxo-2-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]quinazolin-3-yl]ethyl]phenyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(1,4-oxazepan-4-yl)quinazolin-4-one
CID 177158739
2-[3-[3-[2-(3,4-diethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]propyl]isoindole-1,3-dione;hydrochloride
CID 163328708
2-[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-6-[2-[5-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-6-methyl-8-nitroso-4-oxoquinazolin-3-yl]ethyl]-2-methoxyphenoxy]ethyl]-8-methyl-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione
CID 177159114
2,6-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 2731133
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 110369690

Frequently Asked Questions

What is the IUPAC name of 2-[2-[7-(4-acetylpiperazin-1-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-[2-[7-(4-acetylpiperazin-1-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]-4H-isoquinoline-1,3-dione (CID 177158470) is 2-[2-[7-(4-acetylpiperazin-1-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-[7-(4-acetylpiperazin-1-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-[7-(4-acetylpiperazin-1-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]-4H-isoquinoline-1,3-dione is COc1ccc(CCn2c(CCN3C(=O)Cc4ccccc4C3=O)nc3cc(N4CCN(C(C)=O)CC4)ccc3c2=O)cc1OC.
What is the InChIKey of 2-[2-[7-(4-acetylpiperazin-1-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]-4H-isoquinoline-1,3-dione?
The InChIKey is HLPFDBSLPLEQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O6/c1-23(41)37-16-18-38(19-17-37)26-9-10-28-29(22-26)36-32(13-15-40-33(42)21-25-6-4-5-7-27(25)34(40)43)39(35(28)44)14-12-24-8-11-30(45-2)31(20-24)46-3/h4-11,20,22H,12-19,21H2,1-3H3.
What are the key properties of 2-[2-[7-(4-acetylpiperazin-1-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]-4H-isoquinoline-1,3-dione?
2-[2-[7-(4-acetylpiperazin-1-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]-4H-isoquinoline-1,3-dione has a molecular weight of 623.71 g/mol, XLogP of 3.09, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[7-(4-acetylpiperazin-1-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 177158470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).