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

C38H39FN4O3 — CID 10438832

IUPACN-[2-[1-[2-(3-fluorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide
SMILESCOc1cc2c(cc1OC)C(CCc1cccc(F)c1)N(CCNC(=O)c1cccc(Nc3cc(C)nc4ccccc34)c1)CC2
InChIInChI=1S/C38H39FN4O3/c1-25-20-34(31-12-4-5-13-33(31)41-25)42-30-11-7-9-28(22-30)38(44)40-17-19-43-18-16-27-23-36(45-2)37(46-3)24-32(27)35(43)15-14-26-8-6-10-29(39)21-26/h4-13,20-24,35H,14-19H2,1-3H3,(H,40,44)(H,41,42)
InChIKeyWJMGORFDQRZVEU-UHFFFAOYSA-N
MW618.75 g/mol
LogP7.41
Rot. Bonds11

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

N-[2-[1-[2-(3-fluorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide (PubChem CID 10438832) has the molecular formula C38H39FN4O3 and a molecular weight of 618.75 g/mol. Its IUPAC name is N-[2-[1-[2-(3-fluorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide.

Molecular Properties

Compound NameN-[2-[1-[2-(3-fluorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide
PubChem CID10438832
Molecular FormulaC38H39FN4O3
Molecular Weight618.75 g/mol
Exact Mass618.30
IUPAC NameN-[2-[1-[2-(3-fluorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide
SMILESCOc1cc2c(cc1OC)C(CCc1cccc(F)c1)N(CCNC(=O)c1cccc(Nc3cc(C)nc4ccccc34)c1)CC2
InChIInChI=1S/C38H39FN4O3/c1-25-20-34(31-12-4-5-13-33(31)41-25)42-30-11-7-9-28(22-30)38(44)40-17-19-43-18-16-27-23-36(45-2)37(46-3)24-32(27)35(43)15-14-26-8-6-10-29(39)21-26/h4-13,20-24,35H,14-19H2,1-3H3,(H,40,44)(H,41,42)
InChIKeyWJMGORFDQRZVEU-UHFFFAOYSA-N
XLogP7.41
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.75
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-[1-[2-(3-fluorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide with MolForge

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Related Compounds

N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide
CID 58958075
N-[2-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide
CID 58958066
1-[(3,4-dichlorophenyl)methyl]-6-methoxy-2-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 22643354
N-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-fluorobenzamide
CID 42825311
methyl 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-5-[(2-methylquinolin-4-yl)amino]benzoate
CID 58958102
N-[2-(1,4-dihydroisoindol-2-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide
CID 69120974
3-[(2-methylquinolin-4-yl)amino]benzoic acid
CID 43419955
2-chloro-N-[[(1S)-2-[(3-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzamide
CID 93148317
N-[(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)methyl]benzamide
CID 42825556
N-[[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4-methoxybenzamide
CID 93148347
(1R)-1-[[(3-fluorobenzoyl)amino]methyl]-6,7-dimethoxy-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 93148096
2-(1-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl N-quinolin-4-ylcarbamate
CID 10185237

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[2-(3-fluorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide?
The IUPAC name of N-[2-[1-[2-(3-fluorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide (CID 10438832) is N-[2-[1-[2-(3-fluorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide.
What is the SMILES notation for N-[2-[1-[2-(3-fluorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide?
The canonical SMILES for N-[2-[1-[2-(3-fluorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide is COc1cc2c(cc1OC)C(CCc1cccc(F)c1)N(CCNC(=O)c1cccc(Nc3cc(C)nc4ccccc34)c1)CC2.
What is the InChIKey of N-[2-[1-[2-(3-fluorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide?
The InChIKey is WJMGORFDQRZVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39FN4O3/c1-25-20-34(31-12-4-5-13-33(31)41-25)42-30-11-7-9-28(22-30)38(44)40-17-19-43-18-16-27-23-36(45-2)37(46-3)24-32(27)35(43)15-14-26-8-6-10-29(39)21-26/h4-13,20-24,35H,14-19H2,1-3H3,(H,40,44)(H,41,42).
What are the key properties of N-[2-[1-[2-(3-fluorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide?
N-[2-[1-[2-(3-fluorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide has a molecular weight of 618.75 g/mol, XLogP of 7.41, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[2-(3-fluorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide is sourced from PubChem (CID 10438832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).