2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide

C33H34N4O4 — CID 1067277

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide
SMILESCOc1ccc(NC(=O)Nc2ccc(N3CCc4ccccc4C3)c(C(=O)NCCc3ccccc3)c2)c(OC)c1
InChIInChI=1S/C33H34N4O4/c1-40-27-13-14-29(31(21-27)41-2)36-33(39)35-26-12-15-30(37-19-17-24-10-6-7-11-25(24)22-37)28(20-26)32(38)34-18-16-23-8-4-3-5-9-23/h3-15,20-21H,16-19,22H2,1-2H3,(H,34,38)(H2,35,36,39)
InChIKeyGXVFOXHKSXMOMW-UHFFFAOYSA-N
MW550.66 g/mol
LogP5.88
Rot. Bonds9

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide (PubChem CID 1067277) has the molecular formula C33H34N4O4 and a molecular weight of 550.66 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide
PubChem CID1067277
Molecular FormulaC33H34N4O4
Molecular Weight550.66 g/mol
Exact Mass550.26
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide
SMILESCOc1ccc(NC(=O)Nc2ccc(N3CCc4ccccc4C3)c(C(=O)NCCc3ccccc3)c2)c(OC)c1
InChIInChI=1S/C33H34N4O4/c1-40-27-13-14-29(31(21-27)41-2)36-33(39)35-26-12-15-30(37-19-17-24-10-6-7-11-25(24)22-37)28(20-26)32(38)34-18-16-23-8-4-3-5-9-23/h3-15,20-21H,16-19,22H2,1-2H3,(H,34,38)(H2,35,36,39)
InChIKeyGXVFOXHKSXMOMW-UHFFFAOYSA-N
XLogP5.88
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.66
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-2-[3-(2,4-dimethoxyphenyl)-2,4-dioxo-3,4-dihydroquinazolin-1(2H)-yl]acetamide
CID 3240643
N-Benzyl-3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 3417462
N-(2,4-dimethoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4077603
N-Cyclohexyl-3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 5095516
3-(2,4-Dimethoxyphenyl)-4-oxo-N-[3-(2-oxopyrrolidin-1-YL)propyl]-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 6615967
3-(2,4-dimethoxyphenyl)-N-(3-fluoro-4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 15996038
3-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 16002076
1-{2-[(4-ethylphenyl)amino]-2-oxoethyl}-3-(4-methoxyphenyl)-N-(4-methylbenzyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 16020275
3-(2,4-Dimethoxyphenyl)-N-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 16195219
3-(2,4-Dimethoxyphenyl)-N-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 23933643
3-(2,4-Dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 24134081
3-(diethylamino)-N-[10-[(3,5-dimethoxyphenyl)methyl]-9-oxoacridin-2-yl]propanamide
CID 52942059

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide (CID 1067277) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide is COc1ccc(NC(=O)Nc2ccc(N3CCc4ccccc4C3)c(C(=O)NCCc3ccccc3)c2)c(OC)c1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide?
The InChIKey is GXVFOXHKSXMOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O4/c1-40-27-13-14-29(31(21-27)41-2)36-33(39)35-26-12-15-30(37-19-17-24-10-6-7-11-25(24)22-37)28(20-26)32(38)34-18-16-23-8-4-3-5-9-23/h3-15,20-21H,16-19,22H2,1-2H3,(H,34,38)(H2,35,36,39).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide has a molecular weight of 550.66 g/mol, XLogP of 5.88, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 1067277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).