N-[2-[N'-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]diazenyl]carbamimidoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide

C38H38N6O7 — CID 123636450

IUPACN-[2-[N'-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]diazenyl]carbamimidoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(/N=N/N=C(N)c3cc(OC)c(OC)cc3NC(=O)c3cc(=O)c4ccccc4o3)cc1)CC2
InChIInChI=1S/C38H38N6O7/c1-47-32-17-24-14-16-44(22-25(24)18-33(32)48-2)15-13-23-9-11-26(12-10-23)41-43-42-37(39)28-19-34(49-3)35(50-4)20-29(28)40-38(46)36-21-30(45)27-7-5-6-8-31(27)51-36/h5-12,17-21H,13-16,22H2,1-4H3,(H,40,46)(H2,39,41,42)
InChIKeyONKUPBWPKMVAEC-UHFFFAOYSA-N
MW690.76 g/mol
LogP6.08
Rot. Bonds12

About N-[2-[N'-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]diazenyl]carbamimidoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide

N-[2-[N'-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]diazenyl]carbamimidoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide (PubChem CID 123636450) has the molecular formula C38H38N6O7 and a molecular weight of 690.76 g/mol. Its IUPAC name is N-[2-[N'-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]diazenyl]carbamimidoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[N'-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]diazenyl]carbamimidoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
PubChem CID123636450
Molecular FormulaC38H38N6O7
Molecular Weight690.76 g/mol
Exact Mass690.28
IUPAC NameN-[2-[N'-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]diazenyl]carbamimidoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(/N=N/N=C(N)c3cc(OC)c(OC)cc3NC(=O)c3cc(=O)c4ccccc4o3)cc1)CC2
InChIInChI=1S/C38H38N6O7/c1-47-32-17-24-14-16-44(22-25(24)18-33(32)48-2)15-13-23-9-11-26(12-10-23)41-43-42-37(39)28-19-34(49-3)35(50-4)20-29(28)40-38(46)36-21-30(45)27-7-5-6-8-31(27)51-36/h5-12,17-21H,13-16,22H2,1-4H3,(H,40,46)(H2,39,41,42)
InChIKeyONKUPBWPKMVAEC-UHFFFAOYSA-N
XLogP6.08
TPSA162.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.76
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-[N'-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]diazenyl]carbamimidoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[N'-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]diazenyl]carbamimidoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide?
The IUPAC name of N-[2-[N'-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]diazenyl]carbamimidoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide (CID 123636450) is N-[2-[N'-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]diazenyl]carbamimidoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[2-[N'-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]diazenyl]carbamimidoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[2-[N'-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]diazenyl]carbamimidoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide is COc1cc2c(cc1OC)CN(CCc1ccc(/N=N/N=C(N)c3cc(OC)c(OC)cc3NC(=O)c3cc(=O)c4ccccc4o3)cc1)CC2.
What is the InChIKey of N-[2-[N'-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]diazenyl]carbamimidoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide?
The InChIKey is ONKUPBWPKMVAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N6O7/c1-47-32-17-24-14-16-44(22-25(24)18-33(32)48-2)15-13-23-9-11-26(12-10-23)41-43-42-37(39)28-19-34(49-3)35(50-4)20-29(28)40-38(46)36-21-30(45)27-7-5-6-8-31(27)51-36/h5-12,17-21H,13-16,22H2,1-4H3,(H,40,46)(H2,39,41,42).
What are the key properties of N-[2-[N'-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]diazenyl]carbamimidoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide?
N-[2-[N'-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]diazenyl]carbamimidoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide has a molecular weight of 690.76 g/mol, XLogP of 6.08, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[N'-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]diazenyl]carbamimidoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 123636450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).