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

C36H33ClN4O4 — CID 15511444

IUPACN-[5-chloro-2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(Cl)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2
InChIInChI=1S/C36H33ClN4O4/c1-44-33-18-24-14-16-41(22-27(24)19-34(33)45-2)15-13-23-7-10-29(11-8-23)39-36(43)30-12-9-28(37)20-32(30)40-35(42)26-17-25-5-3-4-6-31(25)38-21-26/h3-12,17-21H,13-16,22H2,1-2H3,(H,39,43)(H,40,42)
InChIKeyOXWXCFCCCCDJHA-UHFFFAOYSA-N
MW621.14 g/mol
LogP7.01
Rot. Bonds9

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

N-[5-chloro-2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide (PubChem CID 15511444) has the molecular formula C36H33ClN4O4 and a molecular weight of 621.14 g/mol. Its IUPAC name is N-[5-chloro-2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide
PubChem CID15511444
Molecular FormulaC36H33ClN4O4
Molecular Weight621.14 g/mol
Exact Mass620.22
IUPAC NameN-[5-chloro-2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(Cl)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2
InChIInChI=1S/C36H33ClN4O4/c1-44-33-18-24-14-16-41(22-27(24)19-34(33)45-2)15-13-23-7-10-29(11-8-23)39-36(43)30-12-9-28(37)20-32(30)40-35(42)26-17-25-5-3-4-6-31(25)38-21-26/h3-12,17-21H,13-16,22H2,1-2H3,(H,39,43)(H,40,42)
InChIKeyOXWXCFCCCCDJHA-UHFFFAOYSA-N
XLogP7.01
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.14
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide?
The IUPAC name of N-[5-chloro-2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide (CID 15511444) is N-[5-chloro-2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide.
What is the SMILES notation for N-[5-chloro-2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide?
The canonical SMILES for N-[5-chloro-2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide is COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(Cl)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2.
What is the InChIKey of N-[5-chloro-2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide?
The InChIKey is OXWXCFCCCCDJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33ClN4O4/c1-44-33-18-24-14-16-41(22-27(24)19-34(33)45-2)15-13-23-7-10-29(11-8-23)39-36(43)30-12-9-28(37)20-32(30)40-35(42)26-17-25-5-3-4-6-31(25)38-21-26/h3-12,17-21H,13-16,22H2,1-2H3,(H,39,43)(H,40,42).
What are the key properties of N-[5-chloro-2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide?
N-[5-chloro-2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide has a molecular weight of 621.14 g/mol, XLogP of 7.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide is sourced from PubChem (CID 15511444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).