N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-[(4-propan-2-ylbenzoyl)amino]benzamide

C36H39N3O4 — CID 22004499

IUPACN-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-[(4-propan-2-ylbenzoyl)amino]benzamide
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3ccc(C(C)C)cc3)cc1)CC2
InChIInChI=1S/C36H39N3O4/c1-24(2)26-11-13-27(14-12-26)35(40)38-32-8-6-5-7-31(32)36(41)37-30-15-9-25(10-16-30)17-19-39-20-18-28-21-33(42-3)34(43-4)22-29(28)23-39/h5-16,21-22,24H,17-20,23H2,1-4H3,(H,37,41)(H,38,40)
InChIKeyIHWSOHYQIOIGLP-UHFFFAOYSA-N
MW577.73 g/mol
LogP6.93
Rot. Bonds10

About N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-[(4-propan-2-ylbenzoyl)amino]benzamide

N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-[(4-propan-2-ylbenzoyl)amino]benzamide (PubChem CID 22004499) has the molecular formula C36H39N3O4 and a molecular weight of 577.73 g/mol. Its IUPAC name is N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-[(4-propan-2-ylbenzoyl)amino]benzamide.

Molecular Properties

Compound NameN-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-[(4-propan-2-ylbenzoyl)amino]benzamide
PubChem CID22004499
Molecular FormulaC36H39N3O4
Molecular Weight577.73 g/mol
Exact Mass577.29
IUPAC NameN-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-[(4-propan-2-ylbenzoyl)amino]benzamide
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3ccc(C(C)C)cc3)cc1)CC2
InChIInChI=1S/C36H39N3O4/c1-24(2)26-11-13-27(14-12-26)35(40)38-32-8-6-5-7-31(32)36(41)37-30-15-9-25(10-16-30)17-19-39-20-18-28-21-33(42-3)34(43-4)22-29(28)23-39/h5-16,21-22,24H,17-20,23H2,1-4H3,(H,37,41)(H,38,40)
InChIKeyIHWSOHYQIOIGLP-UHFFFAOYSA-N
XLogP6.93
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.73
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Elacridar
CID 119373
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
Elacridar Hydrochloride
CID 170320
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
4-(1-benzyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
CID 15989301
3-[2-(3,4-dimethoxyphenyl)ethyl]-7-[(4-phenylpiperazin-1-yl)carbonyl]quinazoline-2,4(1H,3H)-dione
CID 3493586
N-[2-(3,4-Dimethoxyphenyl)ethyl]-4-({1-[(3-fluorophenyl)methyl]-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-YL}methyl)benzamide
CID 15989500
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-{[1-{2-[(3-methoxypropyl)amino]-2-oxoethyl}-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl]methyl}benzamide
CID 16193604
N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide
CID 9984748
N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethoxy]phenyl]-4-oxo-2-phenyl-1H-quinoline-8-carboxamide
CID 9985346
N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]-2-methylphenyl]-5-methyl-9-oxo-10H-acridine-4-carboxamide
CID 10007709

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-[(4-propan-2-ylbenzoyl)amino]benzamide?
The IUPAC name of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-[(4-propan-2-ylbenzoyl)amino]benzamide (CID 22004499) is N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-[(4-propan-2-ylbenzoyl)amino]benzamide.
What is the SMILES notation for N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-[(4-propan-2-ylbenzoyl)amino]benzamide?
The canonical SMILES for N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-[(4-propan-2-ylbenzoyl)amino]benzamide is COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3ccc(C(C)C)cc3)cc1)CC2.
What is the InChIKey of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-[(4-propan-2-ylbenzoyl)amino]benzamide?
The InChIKey is IHWSOHYQIOIGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O4/c1-24(2)26-11-13-27(14-12-26)35(40)38-32-8-6-5-7-31(32)36(41)37-30-15-9-25(10-16-30)17-19-39-20-18-28-21-33(42-3)34(43-4)22-29(28)23-39/h5-16,21-22,24H,17-20,23H2,1-4H3,(H,37,41)(H,38,40).
What are the key properties of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-[(4-propan-2-ylbenzoyl)amino]benzamide?
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-[(4-propan-2-ylbenzoyl)amino]benzamide has a molecular weight of 577.73 g/mol, XLogP of 6.93, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-[(4-propan-2-ylbenzoyl)amino]benzamide is sourced from PubChem (CID 22004499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).