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

C38H38N6O6 — CID 163415479

IUPACN-[4,5-dimethoxy-2-[N'-[[4-[2-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]diazenyl]carbamimidoyl]phenyl]-4-oxochromene-2-carboxamide
SMILESCOc1cc2c(cc1C)CCN(CCc1ccc(/N=N/N=C(N)c3cc(OC)c(OC)cc3NC(=O)c3cc(=O)c4ccccc4o3)cc1)C2
InChIInChI=1S/C38H38N6O6/c1-23-17-25-14-16-44(22-26(25)18-33(23)47-2)15-13-24-9-11-27(12-10-24)41-43-42-37(39)29-19-34(48-3)35(49-4)20-30(29)40-38(46)36-21-31(45)28-7-5-6-8-32(28)50-36/h5-12,17-21H,13-16,22H2,1-4H3,(H,40,46)(H2,39,41,42)
InChIKeyAEAAKJHKAZPMCW-UHFFFAOYSA-N
MW674.76 g/mol
LogP6.38
Rot. Bonds11

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

N-[4,5-dimethoxy-2-[N'-[[4-[2-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]diazenyl]carbamimidoyl]phenyl]-4-oxochromene-2-carboxamide (PubChem CID 163415479) has the molecular formula C38H38N6O6 and a molecular weight of 674.76 g/mol. Its IUPAC name is N-[4,5-dimethoxy-2-[N'-[[4-[2-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]diazenyl]carbamimidoyl]phenyl]-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[4,5-dimethoxy-2-[N'-[[4-[2-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]diazenyl]carbamimidoyl]phenyl]-4-oxochromene-2-carboxamide
PubChem CID163415479
Molecular FormulaC38H38N6O6
Molecular Weight674.76 g/mol
Exact Mass674.29
IUPAC NameN-[4,5-dimethoxy-2-[N'-[[4-[2-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]diazenyl]carbamimidoyl]phenyl]-4-oxochromene-2-carboxamide
SMILESCOc1cc2c(cc1C)CCN(CCc1ccc(/N=N/N=C(N)c3cc(OC)c(OC)cc3NC(=O)c3cc(=O)c4ccccc4o3)cc1)C2
InChIInChI=1S/C38H38N6O6/c1-23-17-25-14-16-44(22-26(25)18-33(23)47-2)15-13-24-9-11-27(12-10-24)41-43-42-37(39)29-19-34(48-3)35(49-4)20-30(29)40-38(46)36-21-31(45)28-7-5-6-8-32(28)50-36/h5-12,17-21H,13-16,22H2,1-4H3,(H,40,46)(H2,39,41,42)
InChIKeyAEAAKJHKAZPMCW-UHFFFAOYSA-N
XLogP6.38
TPSA153.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.76
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[4,5-dimethoxy-2-[N'-[[4-[2-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]diazenyl]carbamimidoyl]phenyl]-4-oxochromene-2-carboxamide?
The IUPAC name of N-[4,5-dimethoxy-2-[N'-[[4-[2-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]diazenyl]carbamimidoyl]phenyl]-4-oxochromene-2-carboxamide (CID 163415479) is N-[4,5-dimethoxy-2-[N'-[[4-[2-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]diazenyl]carbamimidoyl]phenyl]-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[4,5-dimethoxy-2-[N'-[[4-[2-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]diazenyl]carbamimidoyl]phenyl]-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[4,5-dimethoxy-2-[N'-[[4-[2-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]diazenyl]carbamimidoyl]phenyl]-4-oxochromene-2-carboxamide is COc1cc2c(cc1C)CCN(CCc1ccc(/N=N/N=C(N)c3cc(OC)c(OC)cc3NC(=O)c3cc(=O)c4ccccc4o3)cc1)C2.
What is the InChIKey of N-[4,5-dimethoxy-2-[N'-[[4-[2-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]diazenyl]carbamimidoyl]phenyl]-4-oxochromene-2-carboxamide?
The InChIKey is AEAAKJHKAZPMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N6O6/c1-23-17-25-14-16-44(22-26(25)18-33(23)47-2)15-13-24-9-11-27(12-10-24)41-43-42-37(39)29-19-34(48-3)35(49-4)20-30(29)40-38(46)36-21-31(45)28-7-5-6-8-32(28)50-36/h5-12,17-21H,13-16,22H2,1-4H3,(H,40,46)(H2,39,41,42).
What are the key properties of N-[4,5-dimethoxy-2-[N'-[[4-[2-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]diazenyl]carbamimidoyl]phenyl]-4-oxochromene-2-carboxamide?
N-[4,5-dimethoxy-2-[N'-[[4-[2-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]diazenyl]carbamimidoyl]phenyl]-4-oxochromene-2-carboxamide has a molecular weight of 674.76 g/mol, XLogP of 6.38, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dimethoxy-2-[N'-[[4-[2-(7-methoxy-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]diazenyl]carbamimidoyl]phenyl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 163415479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).