N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]quinazolin-3-yl]propanamide

C31H35N3O5 — CID 15989216

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]quinazolin-3-yl]propanamide
SMILESCOc1ccc(CCNC(=O)CCn2c(=O)c3ccccc3n(Cc3c(C)cc(C)cc3C)c2=O)cc1OC
InChIInChI=1S/C31H35N3O5/c1-20-16-21(2)25(22(3)17-20)19-34-26-9-7-6-8-24(26)30(36)33(31(34)37)15-13-29(35)32-14-12-23-10-11-27(38-4)28(18-23)39-5/h6-11,16-18H,12-15,19H2,1-5H3,(H,32,35)
InChIKeyRHKDRPPRZLHCLW-UHFFFAOYSA-N
MW529.64 g/mol
LogP3.90
Rot. Bonds10

About N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]quinazolin-3-yl]propanamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]quinazolin-3-yl]propanamide (PubChem CID 15989216) has the molecular formula C31H35N3O5 and a molecular weight of 529.64 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]quinazolin-3-yl]propanamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]quinazolin-3-yl]propanamide
PubChem CID15989216
Molecular FormulaC31H35N3O5
Molecular Weight529.64 g/mol
Exact Mass529.26
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]quinazolin-3-yl]propanamide
SMILESCOc1ccc(CCNC(=O)CCn2c(=O)c3ccccc3n(Cc3c(C)cc(C)cc3C)c2=O)cc1OC
InChIInChI=1S/C31H35N3O5/c1-20-16-21(2)25(22(3)17-20)19-34-26-9-7-6-8-24(26)30(36)33(31(34)37)15-13-29(35)32-14-12-23-10-11-27(38-4)28(18-23)39-5/h6-11,16-18H,12-15,19H2,1-5H3,(H,32,35)
InChIKeyRHKDRPPRZLHCLW-UHFFFAOYSA-N
XLogP3.90
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,2-Dihydro-2-(4-methoxyphenyl)-4(3H)-quinazolinone
CID 484118
3-[(Z)-[(5Z)-5-benzylidene-4-methyl-3,6-dioxopiperazin-2-ylidene]methyl]-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]benzamide
CID 9917447
2-benzamido-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]benzamide
CID 15511439
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-[(4-methylbenzoyl)amino]benzamide
CID 22004473
N-[2-(3,4-dimethoxyphenyl)-4-oxo-1,4-dihydroquinazolin-3(2H)-yl]acetamide
CID 624917
2-(3-ethoxy-4-hydroxyphenyl)-3-propyl-2,3-dihydroquinazolin-4(1H)-one
CID 2887735
2-(3,4-dimethoxyphenyl)-2,3-dihydroquinazolin-4(1H)-one
CID 484122
6-(4-Fluorophenyl)-9,10-dimethoxy-6,6a-dihydroisoindolo[2,1-a]quinazoline-5,11-dione
CID 659352
3-[(4-methoxyphenyl)methyl]-2,4-dioxo-N-(3-pyrrolidin-1-ylpropyl)-1H-quinazoline-7-carboxamide
CID 3238409
6,7-Dimethoxy-3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-1H-quinazoline-2,4-dione
CID 10456471
3-[2-(6-Methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-6,7-dimethyl-1H-quinazoline-2,4-dione
CID 10606657
3-[2-(6-Methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-2,4-dioxo-1,2,3,4-tetrahydro-quinazoline-7-carboxylic acid methyl ester
CID 10647175

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]quinazolin-3-yl]propanamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]quinazolin-3-yl]propanamide (CID 15989216) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]quinazolin-3-yl]propanamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]quinazolin-3-yl]propanamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]quinazolin-3-yl]propanamide is COc1ccc(CCNC(=O)CCn2c(=O)c3ccccc3n(Cc3c(C)cc(C)cc3C)c2=O)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]quinazolin-3-yl]propanamide?
The InChIKey is RHKDRPPRZLHCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O5/c1-20-16-21(2)25(22(3)17-20)19-34-26-9-7-6-8-24(26)30(36)33(31(34)37)15-13-29(35)32-14-12-23-10-11-27(38-4)28(18-23)39-5/h6-11,16-18H,12-15,19H2,1-5H3,(H,32,35).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]quinazolin-3-yl]propanamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]quinazolin-3-yl]propanamide has a molecular weight of 529.64 g/mol, XLogP of 3.90, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]quinazolin-3-yl]propanamide is sourced from PubChem (CID 15989216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).