2-[2-(3-bromo-2-formylphenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-N-[4-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]pyridine-3-carbonyl]morpholin-2-yl]-2-methylpropanenitrilium

C35H32BrClN7O5+ — CID 123211274

IUPAC2-[2-(3-bromo-2-formylphenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-N-[4-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]pyridine-3-carbonyl]morpholin-2-yl]-2-methylpropanenitrilium
SMILESCn1nc(Cl)cc(Nc2ccc(C(=O)N3CCOC([N+]#CC(C)(C)c4ccc5c(c4)CCN(c4cccc(Br)c4C=O)C5=O)C3)cn2)c1=O
InChIInChI=1S/C35H31BrClN7O5/c1-35(2,23-8-9-24-21(15-23)11-12-44(33(24)47)28-6-4-5-26(36)25(28)19-45)20-39-31-18-43(13-14-49-31)32(46)22-7-10-30(38-17-22)40-27-16-29(37)41-42(3)34(27)48/h4-10,15-17,19,31H,11-14,18H2,1-3H3/p+1
InChIKeyLEZDNQMLJDDHKH-UHFFFAOYSA-O
MW746.04 g/mol
LogP5.46
Rot. Bonds6

About 2-[2-(3-bromo-2-formylphenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-N-[4-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]pyridine-3-carbonyl]morpholin-2-yl]-2-methylpropanenitrilium

2-[2-(3-bromo-2-formylphenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-N-[4-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]pyridine-3-carbonyl]morpholin-2-yl]-2-methylpropanenitrilium (PubChem CID 123211274) has the molecular formula C35H32BrClN7O5+ and a molecular weight of 746.04 g/mol. Its IUPAC name is 2-[2-(3-bromo-2-formylphenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-N-[4-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]pyridine-3-carbonyl]morpholin-2-yl]-2-methylpropanenitrilium.

Molecular Properties

Compound Name2-[2-(3-bromo-2-formylphenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-N-[4-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]pyridine-3-carbonyl]morpholin-2-yl]-2-methylpropanenitrilium
PubChem CID123211274
Molecular FormulaC35H32BrClN7O5+
Molecular Weight746.04 g/mol
Exact Mass744.13
IUPAC Name2-[2-(3-bromo-2-formylphenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-N-[4-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]pyridine-3-carbonyl]morpholin-2-yl]-2-methylpropanenitrilium
SMILESCn1nc(Cl)cc(Nc2ccc(C(=O)N3CCOC([N+]#CC(C)(C)c4ccc5c(c4)CCN(c4cccc(Br)c4C=O)C5=O)C3)cn2)c1=O
InChIInChI=1S/C35H31BrClN7O5/c1-35(2,23-8-9-24-21(15-23)11-12-44(33(24)47)28-6-4-5-26(36)25(28)19-45)20-39-31-18-43(13-14-49-31)32(46)22-7-10-30(38-17-22)40-27-16-29(37)41-42(3)34(27)48/h4-10,15-17,19,31H,11-14,18H2,1-3H3/p+1
InChIKeyLEZDNQMLJDDHKH-UHFFFAOYSA-O
XLogP5.46
TPSA131.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.04
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[2-(3-bromo-2-formylphenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-N-[4-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]pyridine-3-carbonyl]morpholin-2-yl]-2-methylpropanenitrilium with MolForge

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Related Compounds

6-Tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)pyridin-2-yl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one
CID 78324637
2-[6-(1-Difluoromethyl-cyclopropyl)-1-oxo-3,4-dihydro-1H-isoquinolin-2-yl]-6-{1-methyl-5-[5-(morpholine-4-carbonyl)-pyridin-2-ylamino]-6-oxo-1,6-dihydro-pyridin-3-yl}-benzaldehyde
CID 59216437
2-(6-tert-Butyl-8-fluoro-1-oxo-1H-phthalazin-2-yl)-6-{1-methyl-5-[5-(morpholine-4-carbonyl)-pyridin-2-ylamino]-6-oxo-1,6-dihydro-pyridin-3-yl}-benzaldehyde
CID 59473809
2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)-4-(1-methyl-5-(5-(morpholine-4-carbonyl)pyridin-2-ylamino)-6-oxo-1,6-dihydropyridin-3-yl)nicotinaldehyde
CID 86676933
(R)-2-(6-tert-Butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)-4-(1-methyl-5-(5-(3-methylmorpholine-4-carbonyl)pyridin-2-ylamino)-6-oxo-1,6-dihydropyridin-3-yl)nicotinaldehyde
CID 86683987
(S)-2-(6-tert-Butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)-4-(1-methyl-5-(5-(3-methylmorpholine-4-carbonyl)pyridin-2-ylamino)-6-oxo-1,6-dihydropyridin-3-yl)nicotinaldehyde
CID 86684010
2-[8-Fluoro-2-(2-formyl-3-{1-methyl-5-[5-(morpholine-4-carbonyl)-pyridin-2-ylamino]-6-oxo-1,6-dihydro-pyridazin-3-yl}-phenyl)-1-oxo-1,2-dihydro-isoquinolin-6-yl]-2-methyl-propionitrile
CID 87132371
2-(6-Tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(3-methylmorpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde
CID 89541209
2-[8-fluoro-2-[2-formyl-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxoisoquinolin-6-yl]-2-methylpropanenitrile
CID 123197170
2-(6-Tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxodiazinan-3-yl]benzaldehyde
CID 123676207
6-[1-[2-[(6-Chloro-2-methyl-3-oxopyridazin-4-yl)amino]-5-(morpholine-4-carbonyl)-4-pyridinyl]-2-methylpropan-2-yl]-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(1,4-oxazepane-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one
CID 132124895
6-Tert-butyl-8-fluoro-2-[2-methyl-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one
CID 144047539

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromo-2-formylphenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-N-[4-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]pyridine-3-carbonyl]morpholin-2-yl]-2-methylpropanenitrilium?
The IUPAC name of 2-[2-(3-bromo-2-formylphenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-N-[4-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]pyridine-3-carbonyl]morpholin-2-yl]-2-methylpropanenitrilium (CID 123211274) is 2-[2-(3-bromo-2-formylphenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-N-[4-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]pyridine-3-carbonyl]morpholin-2-yl]-2-methylpropanenitrilium.
What is the SMILES notation for 2-[2-(3-bromo-2-formylphenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-N-[4-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]pyridine-3-carbonyl]morpholin-2-yl]-2-methylpropanenitrilium?
The canonical SMILES for 2-[2-(3-bromo-2-formylphenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-N-[4-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]pyridine-3-carbonyl]morpholin-2-yl]-2-methylpropanenitrilium is Cn1nc(Cl)cc(Nc2ccc(C(=O)N3CCOC([N+]#CC(C)(C)c4ccc5c(c4)CCN(c4cccc(Br)c4C=O)C5=O)C3)cn2)c1=O.
What is the InChIKey of 2-[2-(3-bromo-2-formylphenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-N-[4-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]pyridine-3-carbonyl]morpholin-2-yl]-2-methylpropanenitrilium?
The InChIKey is LEZDNQMLJDDHKH-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H31BrClN7O5/c1-35(2,23-8-9-24-21(15-23)11-12-44(33(24)47)28-6-4-5-26(36)25(28)19-45)20-39-31-18-43(13-14-49-31)32(46)22-7-10-30(38-17-22)40-27-16-29(37)41-42(3)34(27)48/h4-10,15-17,19,31H,11-14,18H2,1-3H3/p+1.
What are the key properties of 2-[2-(3-bromo-2-formylphenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-N-[4-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]pyridine-3-carbonyl]morpholin-2-yl]-2-methylpropanenitrilium?
2-[2-(3-bromo-2-formylphenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-N-[4-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]pyridine-3-carbonyl]morpholin-2-yl]-2-methylpropanenitrilium has a molecular weight of 746.04 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromo-2-formylphenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-N-[4-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]pyridine-3-carbonyl]morpholin-2-yl]-2-methylpropanenitrilium is sourced from PubChem (CID 123211274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).