N-[2-(4-chlorophenyl)ethyl]-4-[[1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]benzamide

C36H41ClN4O6 — CID 75185525

IUPACN-[2-(4-chlorophenyl)ethyl]-4-[[1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]benzamide
SMILESCOc1ccc(CCNC(=O)CN2C(=O)N(Cc3ccc(C(=O)NCCc4ccc(Cl)cc4)cc3)C(=O)C3CCCCC32)cc1OC
InChIInChI=1S/C36H41ClN4O6/c1-46-31-16-11-25(21-32(31)47-2)18-19-38-33(42)23-40-30-6-4-3-5-29(30)35(44)41(36(40)45)22-26-7-12-27(13-8-26)34(43)39-20-17-24-9-14-28(37)15-10-24/h7-16,21,29-30H,3-6,17-20,22-23H2,1-2H3,(H,38,42)(H,39,43)
InChIKeyUJBIPTHDTKDUSR-UHFFFAOYSA-N
MW661.20 g/mol
LogP5.01
Rot. Bonds13

About N-[2-(4-chlorophenyl)ethyl]-4-[[1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]benzamide

N-[2-(4-chlorophenyl)ethyl]-4-[[1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]benzamide (PubChem CID 75185525) has the molecular formula C36H41ClN4O6 and a molecular weight of 661.20 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-4-[[1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-4-[[1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]benzamide
PubChem CID75185525
Molecular FormulaC36H41ClN4O6
Molecular Weight661.20 g/mol
Exact Mass660.27
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-4-[[1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]benzamide
SMILESCOc1ccc(CCNC(=O)CN2C(=O)N(Cc3ccc(C(=O)NCCc4ccc(Cl)cc4)cc3)C(=O)C3CCCCC32)cc1OC
InChIInChI=1S/C36H41ClN4O6/c1-46-31-16-11-25(21-32(31)47-2)18-19-38-33(42)23-40-30-6-4-3-5-29(30)35(44)41(36(40)45)22-26-7-12-27(13-8-26)34(43)39-20-17-24-9-14-28(37)15-10-24/h7-16,21,29-30H,3-6,17-20,22-23H2,1-2H3,(H,38,42)(H,39,43)
InChIKeyUJBIPTHDTKDUSR-UHFFFAOYSA-N
XLogP5.01
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.20
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-(4-chlorophenyl)ethyl]-4-[[1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]benzamide with MolForge

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Related Compounds

(11R)-5-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 98208061
5-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 3403841
1-[2-(4-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891453
4-[[(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 1408149
2-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropteridin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 156591571
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-pyrrolidin-1-ylbenzamide
CID 110295138
3-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-N-[2-(4-chlorophenyl)ethyl]-4-methoxybenzamide
CID 92721740
1-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 1080752
2-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 15997935
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 9011514
4-chloro-N-[2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]ethyl]benzamide
CID 55545972
5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzamide
CID 9083338

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-4-[[1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]benzamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-4-[[1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]benzamide (CID 75185525) is N-[2-(4-chlorophenyl)ethyl]-4-[[1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]benzamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-4-[[1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]benzamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-4-[[1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]benzamide is COc1ccc(CCNC(=O)CN2C(=O)N(Cc3ccc(C(=O)NCCc4ccc(Cl)cc4)cc3)C(=O)C3CCCCC32)cc1OC.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-4-[[1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]benzamide?
The InChIKey is UJBIPTHDTKDUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41ClN4O6/c1-46-31-16-11-25(21-32(31)47-2)18-19-38-33(42)23-40-30-6-4-3-5-29(30)35(44)41(36(40)45)22-26-7-12-27(13-8-26)34(43)39-20-17-24-9-14-28(37)15-10-24/h7-16,21,29-30H,3-6,17-20,22-23H2,1-2H3,(H,38,42)(H,39,43).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-4-[[1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]benzamide?
N-[2-(4-chlorophenyl)ethyl]-4-[[1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]benzamide has a molecular weight of 661.20 g/mol, XLogP of 5.01, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-4-[[1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]benzamide is sourced from PubChem (CID 75185525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).