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

C35H35N7O5 — CID 78324336

IUPAC2-[2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile
SMILESCn1nc(-c2cccc(N3CCc4cc(C(C)(C)C#N)ccc4C3=O)c2CO)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O
InChIInChI=1S/C35H35N7O5/c1-35(2,21-36)24-8-9-25-22(17-24)11-12-42(33(25)45)30-6-4-5-26(27(30)20-43)28-18-29(34(46)40(3)39-28)38-31-10-7-23(19-37-31)32(44)41-13-15-47-16-14-41/h4-10,17-19,43H,11-16,20H2,1-3H3,(H,37,38)
InChIKeyFCFWEMPHOTVRBY-UHFFFAOYSA-N
MW633.71 g/mol
LogP3.55
Rot. Bonds7

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

2-[2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile (PubChem CID 78324336) has the molecular formula C35H35N7O5 and a molecular weight of 633.71 g/mol. Its IUPAC name is 2-[2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile
PubChem CID78324336
Molecular FormulaC35H35N7O5
Molecular Weight633.71 g/mol
Exact Mass633.27
IUPAC Name2-[2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile
SMILESCn1nc(-c2cccc(N3CCc4cc(C(C)(C)C#N)ccc4C3=O)c2CO)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O
InChIInChI=1S/C35H35N7O5/c1-35(2,21-36)24-8-9-25-22(17-24)11-12-42(33(25)45)30-6-4-5-26(27(30)20-43)28-18-29(34(46)40(3)39-28)38-31-10-7-23(19-37-31)32(44)41-13-15-47-16-14-41/h4-10,17-19,43H,11-16,20H2,1-3H3,(H,37,38)
InChIKeyFCFWEMPHOTVRBY-UHFFFAOYSA-N
XLogP3.55
TPSA153.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.71
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile (CID 78324336) is 2-[2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile is Cn1nc(-c2cccc(N3CCc4cc(C(C)(C)C#N)ccc4C3=O)c2CO)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O.
What is the InChIKey of 2-[2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile?
The InChIKey is FCFWEMPHOTVRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N7O5/c1-35(2,21-36)24-8-9-25-22(17-24)11-12-42(33(25)45)30-6-4-5-26(27(30)20-43)28-18-29(34(46)40(3)39-28)38-31-10-7-23(19-37-31)32(44)41-13-15-47-16-14-41/h4-10,17-19,43H,11-16,20H2,1-3H3,(H,37,38).
What are the key properties of 2-[2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile?
2-[2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile has a molecular weight of 633.71 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methylpropanenitrile is sourced from PubChem (CID 78324336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).