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

C37H36N4O4 — CID 15511445

IUPACN-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4-methylphenyl]quinoline-3-carboxamide
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(C)ccc3NC(=O)c3cnc4ccccc4c3)cc1)CC2
InChIInChI=1S/C37H36N4O4/c1-24-8-13-33(40-36(42)28-19-27-6-4-5-7-32(27)38-22-28)31(18-24)37(43)39-30-11-9-25(10-12-30)14-16-41-17-15-26-20-34(44-2)35(45-3)21-29(26)23-41/h4-13,18-22H,14-17,23H2,1-3H3,(H,39,43)(H,40,42)
InChIKeyRNWITDSGQWLWQU-UHFFFAOYSA-N
MW600.72 g/mol
LogP6.67
Rot. Bonds9

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

N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4-methylphenyl]quinoline-3-carboxamide (PubChem CID 15511445) has the molecular formula C37H36N4O4 and a molecular weight of 600.72 g/mol. Its IUPAC name is N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4-methylphenyl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4-methylphenyl]quinoline-3-carboxamide
PubChem CID15511445
Molecular FormulaC37H36N4O4
Molecular Weight600.72 g/mol
Exact Mass600.27
IUPAC NameN-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4-methylphenyl]quinoline-3-carboxamide
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(C)ccc3NC(=O)c3cnc4ccccc4c3)cc1)CC2
InChIInChI=1S/C37H36N4O4/c1-24-8-13-33(40-36(42)28-19-27-6-4-5-7-32(27)38-22-28)31(18-24)37(43)39-30-11-9-25(10-12-30)14-16-41-17-15-26-20-34(44-2)35(45-3)21-29(26)23-41/h4-13,18-22H,14-17,23H2,1-3H3,(H,39,43)(H,40,42)
InChIKeyRNWITDSGQWLWQU-UHFFFAOYSA-N
XLogP6.67
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.72
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Tariquidar
CID 148201
N-(5-(2,3-dihydrobenzo(b)(1,4)dioxine-6-carboxamido)-2-fluorophenyl)-2-((4-ethylpiperazin-1-yl)methyl)quinoline-6-carboxamide
CID 117996795
Cct251236
CID 117996749
N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide
CID 15511440
CID 117996541
CID 117996541
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

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]-4-methylphenyl]quinoline-3-carboxamide?
The IUPAC name of N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4-methylphenyl]quinoline-3-carboxamide (CID 15511445) is N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4-methylphenyl]quinoline-3-carboxamide.
What is the SMILES notation for N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4-methylphenyl]quinoline-3-carboxamide?
The canonical SMILES for N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4-methylphenyl]quinoline-3-carboxamide is COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(C)ccc3NC(=O)c3cnc4ccccc4c3)cc1)CC2.
What is the InChIKey of N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4-methylphenyl]quinoline-3-carboxamide?
The InChIKey is RNWITDSGQWLWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N4O4/c1-24-8-13-33(40-36(42)28-19-27-6-4-5-7-32(27)38-22-28)31(18-24)37(43)39-30-11-9-25(10-12-30)14-16-41-17-15-26-20-34(44-2)35(45-3)21-29(26)23-41/h4-13,18-22H,14-17,23H2,1-3H3,(H,39,43)(H,40,42).
What are the key properties of N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4-methylphenyl]quinoline-3-carboxamide?
N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4-methylphenyl]quinoline-3-carboxamide has a molecular weight of 600.72 g/mol, XLogP of 6.67, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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]-4-methylphenyl]quinoline-3-carboxamide is sourced from PubChem (CID 15511445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).