[2-[5-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate

C32H37N7O5 — CID 58044159

About [2-[5-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate

[2-[5-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate (PubChem CID 58044159) has the molecular formula C32H37N7O5 and a molecular weight of 599.69 g/mol. Its IUPAC name is [2-[5-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate.

Molecular Properties

• Compound Name: [2-[5-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate
• PubChem CID: 58044159
• Molecular Formula: C32H37N7O5
• Molecular Weight: 599.69 g/mol
• Exact Mass: 599.29
• IUPAC Name: [2-[5-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate
• SMILES: CC(=O)OCc1c(-c2cc(Nc3cc(C(C)(C)O)n(C)n3)c(=O)n(C)n2)cccc1N1CCn2c(cc3c2CCCC3)C1=O
• InChI: InChI=1S/C32H37N7O5/c1-19(40)44-18-22-21(23-16-24(30(41)37(5)34-23)33-29-17-28(32(2,3)43)36(4)35-29)10-8-12-26(22)39-14-13-38-25-11-7-6-9-20(25)15-27(38)31(39)42/h8,10,12,15-17,43H,6-7,9,11,13-14,18H2,1-5H3,(H,33,35)
• InChIKey: MMJXWRULFQLADM-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 136.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.69
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [2-[5-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate?

The IUPAC name of [2-[5-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate (CID 58044159) is [2-[5-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate.

What is the SMILES notation for [2-[5-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate?

The canonical SMILES for [2-[5-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate is CC(=O)OCc1c(-c2cc(Nc3cc(C(C)(C)O)n(C)n3)c(=O)n(C)n2)cccc1N1CCn2c(cc3c2CCCC3)C1=O.

What is the InChIKey of [2-[5-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate?

The InChIKey is MMJXWRULFQLADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O5/c1-19(40)44-18-22-21(23-16-24(30(41)37(5)34-23)33-29-17-28(32(2,3)43)36(4)35-29)10-8-12-26(22)39-14-13-38-25-11-7-6-9-20(25)15-27(38)31(39)42/h8,10,12,15-17,43H,6-7,9,11,13-14,18H2,1-5H3,(H,33,35).

What are the key properties of [2-[5-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate?

[2-[5-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate has a molecular weight of 599.69 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-[[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate is sourced from PubChem (CID 58044159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).