N-[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-5-methoxyphenyl]quinoline-3-carboxamide

C37H36N4O5 — CID 25223299

IUPACN-[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-5-methoxyphenyl]quinoline-3-carboxamide
SMILESCOc1cc(NC(=O)c2cnc3ccccc3c2)cc(C(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)c1
InChIInChI=1S/C37H36N4O5/c1-44-32-18-27(17-31(21-32)40-37(43)28-16-26-6-4-5-7-33(26)38-22-28)36(42)39-30-10-8-24(9-11-30)12-14-41-15-13-25-19-34(45-2)35(46-3)20-29(25)23-41/h4-11,16-22H,12-15,23H2,1-3H3,(H,39,42)(H,40,43)
InChIKeyIDFFNTINIUWLMJ-UHFFFAOYSA-N
MW616.72 g/mol
LogP6.37
Rot. Bonds10

About N-[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-5-methoxyphenyl]quinoline-3-carboxamide

N-[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-5-methoxyphenyl]quinoline-3-carboxamide (PubChem CID 25223299) has the molecular formula C37H36N4O5 and a molecular weight of 616.72 g/mol. Its IUPAC name is N-[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-5-methoxyphenyl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-5-methoxyphenyl]quinoline-3-carboxamide
PubChem CID25223299
Molecular FormulaC37H36N4O5
Molecular Weight616.72 g/mol
Exact Mass616.27
IUPAC NameN-[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-5-methoxyphenyl]quinoline-3-carboxamide
SMILESCOc1cc(NC(=O)c2cnc3ccccc3c2)cc(C(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)c1
InChIInChI=1S/C37H36N4O5/c1-44-32-18-27(17-31(21-32)40-37(43)28-16-26-6-4-5-7-33(26)38-22-28)36(42)39-30-10-8-24(9-11-30)12-14-41-15-13-25-19-34(45-2)35(46-3)20-29(25)23-41/h4-11,16-22H,12-15,23H2,1-3H3,(H,39,42)(H,40,43)
InChIKeyIDFFNTINIUWLMJ-UHFFFAOYSA-N
XLogP6.37
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.72
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-5-methoxyphenyl]quinoline-3-carboxamide with MolForge

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Related Compounds

Tariquidar
CID 148201
Genz-644282
CID 10294813
N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide
CID 15511440
N-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]quinoline-6-carboxamide
CID 117996828
6-(6,7-dimethoxyquinolin-4-yl)oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
CID 11156617
N-(4-tert-butylphenyl)-6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalene-1-carboxamide
CID 11329617
6-(6,7-dimethoxyquinolin-4-yl)oxy-N-[4-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
CID 11466492
6-[(6,7-dimethoxy-4-quinolinyl)oxy]-1-Naphthalenecarboxamide
CID 11474276
6-[(6,7-Dimethoxy-4-quinolinyl)oxy]-N-ethyl-1-naphthalenecarboxamide
CID 11486459
6-(6,7-dimethoxyquinolin-4-yl)oxy-N-phenylnaphthalene-1-carboxamide
CID 11487747
6-(6,7-dimethoxyquinolin-4-yloxy)-N-methyl-1-naphthamide
CID 11749561
6-(6,7-dimethoxyquinolin-4-yl)oxy-N-(4-fluorophenyl)naphthalene-1-carboxamide
CID 24822269

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-5-methoxyphenyl]quinoline-3-carboxamide?
The IUPAC name of N-[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-5-methoxyphenyl]quinoline-3-carboxamide (CID 25223299) is N-[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-5-methoxyphenyl]quinoline-3-carboxamide.
What is the SMILES notation for N-[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-5-methoxyphenyl]quinoline-3-carboxamide?
The canonical SMILES for N-[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-5-methoxyphenyl]quinoline-3-carboxamide is COc1cc(NC(=O)c2cnc3ccccc3c2)cc(C(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)c1.
What is the InChIKey of N-[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-5-methoxyphenyl]quinoline-3-carboxamide?
The InChIKey is IDFFNTINIUWLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N4O5/c1-44-32-18-27(17-31(21-32)40-37(43)28-16-26-6-4-5-7-33(26)38-22-28)36(42)39-30-10-8-24(9-11-30)12-14-41-15-13-25-19-34(45-2)35(46-3)20-29(25)23-41/h4-11,16-22H,12-15,23H2,1-3H3,(H,39,42)(H,40,43).
What are the key properties of N-[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-5-methoxyphenyl]quinoline-3-carboxamide?
N-[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-5-methoxyphenyl]quinoline-3-carboxamide has a molecular weight of 616.72 g/mol, XLogP of 6.37, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-5-methoxyphenyl]quinoline-3-carboxamide is sourced from PubChem (CID 25223299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).