2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]methyl]-6-oxopyridazin-3-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one

C34H39N7O3 — CID 58044025

About 2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]methyl]-6-oxopyridazin-3-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one

2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]methyl]-6-oxopyridazin-3-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (PubChem CID 58044025) has the molecular formula C34H39N7O3 and a molecular weight of 593.73 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]methyl]-6-oxopyridazin-3-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.

Molecular Properties

• Compound Name: 2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]methyl]-6-oxopyridazin-3-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
• PubChem CID: 58044025
• Molecular Formula: C34H39N7O3
• Molecular Weight: 593.73 g/mol
• Exact Mass: 593.31
• IUPAC Name: 2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]methyl]-6-oxopyridazin-3-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
• SMILES: CN1CCN(c2ccc(Cc3cc(-c4cccc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)nn(C)c3=O)nc2)CC1
• InChI: InChI=1S/C34H39N7O3/c1-37-12-14-39(15-13-37)26-11-10-25(35-21-26)18-24-19-29(36-38(2)33(24)43)27-7-5-9-31(28(27)22-42)41-17-16-40-30-8-4-3-6-23(30)20-32(40)34(41)44/h5,7,9-11,19-21,42H,3-4,6,8,12-18,22H2,1-2H3
• InChIKey: QNXKZSDEGMPIGV-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 99.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.73
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]methyl]-6-oxopyridazin-3-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?

The IUPAC name of 2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]methyl]-6-oxopyridazin-3-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (CID 58044025) is 2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]methyl]-6-oxopyridazin-3-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.

What is the SMILES notation for 2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]methyl]-6-oxopyridazin-3-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?

The canonical SMILES for 2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]methyl]-6-oxopyridazin-3-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is CN1CCN(c2ccc(Cc3cc(-c4cccc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)nn(C)c3=O)nc2)CC1.

What is the InChIKey of 2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]methyl]-6-oxopyridazin-3-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?

The InChIKey is QNXKZSDEGMPIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N7O3/c1-37-12-14-39(15-13-37)26-11-10-25(35-21-26)18-24-19-29(36-38(2)33(24)43)27-7-5-9-31(28(27)22-42)41-17-16-40-30-8-4-3-6-23(30)20-32(40)34(41)44/h5,7,9-11,19-21,42H,3-4,6,8,12-18,22H2,1-2H3.

What are the key properties of 2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]methyl]-6-oxopyridazin-3-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?

2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]methyl]-6-oxopyridazin-3-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one has a molecular weight of 593.73 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 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-(4-methylpiperazin-1-yl)-2-pyridinyl]methyl]-6-oxopyridazin-3-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 58044025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).