N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]-2-methylbenzamide

C34H35N3O4 — CID 22004551

IUPACN-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]-2-methylbenzamide
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3ccccc3C)cc1)CC2
InChIInChI=1S/C34H35N3O4/c1-23-8-4-5-9-28(23)33(38)36-30-11-7-6-10-29(30)34(39)35-27-14-12-24(13-15-27)16-18-37-19-17-25-20-31(40-2)32(41-3)21-26(25)22-37/h4-15,20-21H,16-19,22H2,1-3H3,(H,35,39)(H,36,38)
InChIKeySMQUPLRDUHMGBQ-UHFFFAOYSA-N
MW549.67 g/mol
LogP6.12
Rot. Bonds9

About N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]-2-methylbenzamide

N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]-2-methylbenzamide (PubChem CID 22004551) has the molecular formula C34H35N3O4 and a molecular weight of 549.67 g/mol. Its IUPAC name is N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]-2-methylbenzamide
PubChem CID22004551
Molecular FormulaC34H35N3O4
Molecular Weight549.67 g/mol
Exact Mass549.26
IUPAC NameN-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]-2-methylbenzamide
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3ccccc3C)cc1)CC2
InChIInChI=1S/C34H35N3O4/c1-23-8-4-5-9-28(23)33(38)36-30-11-7-6-10-29(30)34(39)35-27-14-12-24(13-15-27)16-18-37-19-17-25-20-31(40-2)32(41-3)21-26(25)22-37/h4-15,20-21H,16-19,22H2,1-3H3,(H,35,39)(H,36,38)
InChIKeySMQUPLRDUHMGBQ-UHFFFAOYSA-N
XLogP6.12
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.67
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]-2-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-(dodecanoylamino)benzamide
CID 122188659
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 122188621
9H-fluoren-9-ylmethyl N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]carbamate
CID 122188658
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-methoxy-9-methylidene-10H-acridine-4-carboxamide
CID 89020586
2-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methoxyphenyl]benzamide
CID 70011881
1-(4-aminophenyl)-3-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]urea
CID 44565509
1-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-(trifluoromethyl)benzene-1,2-dicarboxamide
CID 70011165
N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide;methanesulfonic acid;hydrate
CID 167995906
N-[2-[[4-[2-(6-hydroxy-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide
CID 121256122
N-[3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-nitrobenzamide
CID 20646964
methyl 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-nitrobenzoate
CID 25223300
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-ethylphenyl)propanamide
CID 109031268

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]-2-methylbenzamide?
The IUPAC name of N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]-2-methylbenzamide (CID 22004551) is N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]-2-methylbenzamide?
The canonical SMILES for N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]-2-methylbenzamide is COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3ccccc3C)cc1)CC2.
What is the InChIKey of N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]-2-methylbenzamide?
The InChIKey is SMQUPLRDUHMGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O4/c1-23-8-4-5-9-28(23)33(38)36-30-11-7-6-10-29(30)34(39)35-27-14-12-24(13-15-27)16-18-37-19-17-25-20-31(40-2)32(41-3)21-26(25)22-37/h4-15,20-21H,16-19,22H2,1-3H3,(H,35,39)(H,36,38).
What are the key properties of N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]-2-methylbenzamide?
N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]-2-methylbenzamide has a molecular weight of 549.67 g/mol, XLogP of 6.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]-2-methylbenzamide is sourced from PubChem (CID 22004551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).