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

C36H33N5O6 — CID 15511446

IUPACN-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-5-nitrophenyl]quinoline-3-carboxamide
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc([N+](=O)[O-])cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2
InChIInChI=1S/C36H33N5O6/c1-46-33-18-24-14-16-40(22-27(24)19-34(33)47-2)15-13-23-7-9-28(10-8-23)38-36(43)30-12-11-29(41(44)45)20-32(30)39-35(42)26-17-25-5-3-4-6-31(25)37-21-26/h3-12,17-21H,13-16,22H2,1-2H3,(H,38,43)(H,39,42)
InChIKeyYFJYEVREPDGYRF-UHFFFAOYSA-N
MW631.69 g/mol
LogP6.27
Rot. Bonds10

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

N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-5-nitrophenyl]quinoline-3-carboxamide (PubChem CID 15511446) has the molecular formula C36H33N5O6 and a molecular weight of 631.69 g/mol. Its IUPAC name is N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-5-nitrophenyl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-5-nitrophenyl]quinoline-3-carboxamide
PubChem CID15511446
Molecular FormulaC36H33N5O6
Molecular Weight631.69 g/mol
Exact Mass631.24
IUPAC NameN-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-5-nitrophenyl]quinoline-3-carboxamide
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc([N+](=O)[O-])cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2
InChIInChI=1S/C36H33N5O6/c1-46-33-18-24-14-16-40(22-27(24)19-34(33)47-2)15-13-23-7-9-28(10-8-23)38-36(43)30-12-11-29(41(44)45)20-32(30)39-35(42)26-17-25-5-3-4-6-31(25)37-21-26/h3-12,17-21H,13-16,22H2,1-2H3,(H,38,43)(H,39,42)
InChIKeyYFJYEVREPDGYRF-UHFFFAOYSA-N
XLogP6.27
TPSA135.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.69
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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]-5-nitrophenyl]quinoline-3-carboxamide?
The IUPAC name of N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-5-nitrophenyl]quinoline-3-carboxamide (CID 15511446) is N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-5-nitrophenyl]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]-5-nitrophenyl]quinoline-3-carboxamide?
The canonical SMILES for N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-5-nitrophenyl]quinoline-3-carboxamide is COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc([N+](=O)[O-])cc3NC(=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]-5-nitrophenyl]quinoline-3-carboxamide?
The InChIKey is YFJYEVREPDGYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N5O6/c1-46-33-18-24-14-16-40(22-27(24)19-34(33)47-2)15-13-23-7-9-28(10-8-23)38-36(43)30-12-11-29(41(44)45)20-32(30)39-35(42)26-17-25-5-3-4-6-31(25)37-21-26/h3-12,17-21H,13-16,22H2,1-2H3,(H,38,43)(H,39,42).
What are the key properties of N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-5-nitrophenyl]quinoline-3-carboxamide?
N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-5-nitrophenyl]quinoline-3-carboxamide has a molecular weight of 631.69 g/mol, XLogP of 6.27, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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]-5-nitrophenyl]quinoline-3-carboxamide is sourced from PubChem (CID 15511446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).