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

C36H37N7O5 — CID 129166398

IUPAC2-[6-(2-methyl-1-methyliminopropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde
SMILESC/N=C/C(C)(C)c1ccc2c(c1)CCN(c1cccc(-c3cc(Nc4ccc(C(=O)N5CCOCC5)cn4)c(=O)n(C)n3)c1C=O)C2=O
InChIInChI=1S/C36H37N7O5/c1-36(2,22-37-3)25-9-10-26-23(18-25)12-13-43(34(26)46)31-7-5-6-27(28(31)21-44)29-19-30(35(47)41(4)40-29)39-32-11-8-24(20-38-32)33(45)42-14-16-48-17-15-42/h5-11,18-22H,12-17H2,1-4H3,(H,38,39)/b37-22+
InChIKeyNWBDVHVSYRCQQI-SEBMTOOBSA-N
MW647.74 g/mol
LogP4.05
Rot. Bonds8

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

2-[6-(2-methyl-1-methyliminopropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde (PubChem CID 129166398) has the molecular formula C36H37N7O5 and a molecular weight of 647.74 g/mol. Its IUPAC name is 2-[6-(2-methyl-1-methyliminopropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde.

Molecular Properties

Compound Name2-[6-(2-methyl-1-methyliminopropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde
PubChem CID129166398
Molecular FormulaC36H37N7O5
Molecular Weight647.74 g/mol
Exact Mass647.29
IUPAC Name2-[6-(2-methyl-1-methyliminopropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde
SMILESC/N=C/C(C)(C)c1ccc2c(c1)CCN(c1cccc(-c3cc(Nc4ccc(C(=O)N5CCOCC5)cn4)c(=O)n(C)n3)c1C=O)C2=O
InChIInChI=1S/C36H37N7O5/c1-36(2,22-37-3)25-9-10-26-23(18-25)12-13-43(34(26)46)31-7-5-6-27(28(31)21-44)29-19-30(35(47)41(4)40-29)39-32-11-8-24(20-38-32)33(45)42-14-16-48-17-15-42/h5-11,18-22H,12-17H2,1-4H3,(H,38,39)/b37-22+
InChIKeyNWBDVHVSYRCQQI-SEBMTOOBSA-N
XLogP4.05
TPSA139.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.74
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-methyl-1-methyliminopropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde?
The IUPAC name of 2-[6-(2-methyl-1-methyliminopropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde (CID 129166398) is 2-[6-(2-methyl-1-methyliminopropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde.
What is the SMILES notation for 2-[6-(2-methyl-1-methyliminopropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde?
The canonical SMILES for 2-[6-(2-methyl-1-methyliminopropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde is C/N=C/C(C)(C)c1ccc2c(c1)CCN(c1cccc(-c3cc(Nc4ccc(C(=O)N5CCOCC5)cn4)c(=O)n(C)n3)c1C=O)C2=O.
What is the InChIKey of 2-[6-(2-methyl-1-methyliminopropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde?
The InChIKey is NWBDVHVSYRCQQI-SEBMTOOBSA-N. The full InChI is InChI=1S/C36H37N7O5/c1-36(2,22-37-3)25-9-10-26-23(18-25)12-13-43(34(26)46)31-7-5-6-27(28(31)21-44)29-19-30(35(47)41(4)40-29)39-32-11-8-24(20-38-32)33(45)42-14-16-48-17-15-42/h5-11,18-22H,12-17H2,1-4H3,(H,38,39)/b37-22+.
What are the key properties of 2-[6-(2-methyl-1-methyliminopropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde?
2-[6-(2-methyl-1-methyliminopropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde has a molecular weight of 647.74 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-methyl-1-methyliminopropan-2-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]benzaldehyde is sourced from PubChem (CID 129166398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).