2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-[2-methyl-1-(methylideneamino)propan-2-yl]-3,4-dihydroisoquinolin-1-one

C37H43N7O3 — CID 123529311

IUPAC2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-[2-methyl-1-(methylideneamino)propan-2-yl]-3,4-dihydroisoquinolin-1-one
SMILESC=NCC(C)(C)c1ccc2c(c1)CCN(c1cccc(-c3cc(Nc4ccc(C5CCN(C)CC5)cn4)c(=O)n(C)n3)c1CO)C2=O
InChIInChI=1S/C37H43N7O3/c1-37(2,23-38-3)27-10-11-28-25(19-27)15-18-44(35(28)46)33-8-6-7-29(30(33)22-45)31-20-32(36(47)43(5)41-31)40-34-12-9-26(21-39-34)24-13-16-42(4)17-14-24/h6-12,19-21,24,45H,3,13-18,22-23H2,1-2,4-5H3,(H,39,40)
InChIKeyRBDLVWWTPCWCIY-UHFFFAOYSA-N
MW633.80 g/mol
LogP5.07
Rot. Bonds9

About 2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-[2-methyl-1-(methylideneamino)propan-2-yl]-3,4-dihydroisoquinolin-1-one

2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-[2-methyl-1-(methylideneamino)propan-2-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 123529311) has the molecular formula C37H43N7O3 and a molecular weight of 633.80 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-[2-methyl-1-(methylideneamino)propan-2-yl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-[2-methyl-1-(methylideneamino)propan-2-yl]-3,4-dihydroisoquinolin-1-one
PubChem CID123529311
Molecular FormulaC37H43N7O3
Molecular Weight633.80 g/mol
Exact Mass633.34
IUPAC Name2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-[2-methyl-1-(methylideneamino)propan-2-yl]-3,4-dihydroisoquinolin-1-one
SMILESC=NCC(C)(C)c1ccc2c(c1)CCN(c1cccc(-c3cc(Nc4ccc(C5CCN(C)CC5)cn4)c(=O)n(C)n3)c1CO)C2=O
InChIInChI=1S/C37H43N7O3/c1-37(2,23-38-3)27-10-11-28-25(19-27)15-18-44(35(28)46)33-8-6-7-29(30(33)22-45)31-20-32(36(47)43(5)41-31)40-34-12-9-26(21-39-34)24-13-16-42(4)17-14-24/h6-12,19-21,24,45H,3,13-18,22-23H2,1-2,4-5H3,(H,39,40)
InChIKeyRBDLVWWTPCWCIY-UHFFFAOYSA-N
XLogP5.07
TPSA115.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.80
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-[2-methyl-1-(methylideneamino)propan-2-yl]-3,4-dihydroisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-[2-methyl-1-(methylideneamino)propan-2-yl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-[2-methyl-1-(methylideneamino)propan-2-yl]-3,4-dihydroisoquinolin-1-one (CID 123529311) is 2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-[2-methyl-1-(methylideneamino)propan-2-yl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-[2-methyl-1-(methylideneamino)propan-2-yl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-[2-methyl-1-(methylideneamino)propan-2-yl]-3,4-dihydroisoquinolin-1-one is C=NCC(C)(C)c1ccc2c(c1)CCN(c1cccc(-c3cc(Nc4ccc(C5CCN(C)CC5)cn4)c(=O)n(C)n3)c1CO)C2=O.
What is the InChIKey of 2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-[2-methyl-1-(methylideneamino)propan-2-yl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is RBDLVWWTPCWCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N7O3/c1-37(2,23-38-3)27-10-11-28-25(19-27)15-18-44(35(28)46)33-8-6-7-29(30(33)22-45)31-20-32(36(47)43(5)41-31)40-34-12-9-26(21-39-34)24-13-16-42(4)17-14-24/h6-12,19-21,24,45H,3,13-18,22-23H2,1-2,4-5H3,(H,39,40).
What are the key properties of 2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-[2-methyl-1-(methylideneamino)propan-2-yl]-3,4-dihydroisoquinolin-1-one?
2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-[2-methyl-1-(methylideneamino)propan-2-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 633.80 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-[2-methyl-1-(methylideneamino)propan-2-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 123529311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).