2-[2-[2-formyl-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile

C35H33N7O5 — CID 90391689

IUPAC2-[2-[2-formyl-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile
SMILESCc1c(-c2cccc(N3CCc4cc(C(C)(C)C#N)ccc4C3=O)c2C=O)n[nH]c(=O)c1Nc1ccc(C(=O)N2CCOCC2)cn1
InChIInChI=1S/C35H33N7O5/c1-21-30(39-40-32(44)31(21)38-29-10-7-23(18-37-29)33(45)41-13-15-47-16-14-41)26-5-4-6-28(27(26)19-43)42-12-11-22-17-24(35(2,3)20-36)8-9-25(22)34(42)46/h4-10,17-19H,11-16H2,1-3H3,(H,40,44)(H,37,38,39)
InChIKeyZNGCJCAQHDYTPX-UHFFFAOYSA-N
MW631.69 g/mol
LogP4.17
Rot. Bonds7

About 2-[2-[2-formyl-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile

2-[2-[2-formyl-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile (PubChem CID 90391689) has the molecular formula C35H33N7O5 and a molecular weight of 631.69 g/mol. Its IUPAC name is 2-[2-[2-formyl-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[2-[2-formyl-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile
PubChem CID90391689
Molecular FormulaC35H33N7O5
Molecular Weight631.69 g/mol
Exact Mass631.25
IUPAC Name2-[2-[2-formyl-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile
SMILESCc1c(-c2cccc(N3CCc4cc(C(C)(C)C#N)ccc4C3=O)c2C=O)n[nH]c(=O)c1Nc1ccc(C(=O)N2CCOCC2)cn1
InChIInChI=1S/C35H33N7O5/c1-21-30(39-40-32(44)31(21)38-29-10-7-23(18-37-29)33(45)41-13-15-47-16-14-41)26-5-4-6-28(27(26)19-43)42-12-11-22-17-24(35(2,3)20-36)8-9-25(22)34(42)46/h4-10,17-19H,11-16H2,1-3H3,(H,40,44)(H,37,38,39)
InChIKeyZNGCJCAQHDYTPX-UHFFFAOYSA-N
XLogP4.17
TPSA161.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.69
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-formyl-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[2-[2-formyl-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile (CID 90391689) is 2-[2-[2-formyl-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[2-[2-formyl-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[2-[2-formyl-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile is Cc1c(-c2cccc(N3CCc4cc(C(C)(C)C#N)ccc4C3=O)c2C=O)n[nH]c(=O)c1Nc1ccc(C(=O)N2CCOCC2)cn1.
What is the InChIKey of 2-[2-[2-formyl-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile?
The InChIKey is ZNGCJCAQHDYTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N7O5/c1-21-30(39-40-32(44)31(21)38-29-10-7-23(18-37-29)33(45)41-13-15-47-16-14-41)26-5-4-6-28(27(26)19-43)42-12-11-22-17-24(35(2,3)20-36)8-9-25(22)34(42)46/h4-10,17-19H,11-16H2,1-3H3,(H,40,44)(H,37,38,39).
What are the key properties of 2-[2-[2-formyl-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile?
2-[2-[2-formyl-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile has a molecular weight of 631.69 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-formyl-3-[4-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-1H-pyridazin-3-yl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile is sourced from PubChem (CID 90391689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).