[4-(dimethylamino)oxan-4-yl]methyl N-[1-(6-methoxy-3,4-dihydro-2H-1,4-benzothiazin-7-yl)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-3-yl]carbamate

C30H33N9O4S — CID 171065228

About [4-(dimethylamino)oxan-4-yl]methyl N-[1-(6-methoxy-3,4-dihydro-2H-1,4-benzothiazin-7-yl)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-3-yl]carbamate

[4-(dimethylamino)oxan-4-yl]methyl N-[1-(6-methoxy-3,4-dihydro-2H-1,4-benzothiazin-7-yl)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-3-yl]carbamate (PubChem CID 171065228) has the molecular formula C30H33N9O4S and a molecular weight of 615.72 g/mol. Its IUPAC name is [4-(dimethylamino)oxan-4-yl]methyl N-[1-(6-methoxy-3,4-dihydro-2H-1,4-benzothiazin-7-yl)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-3-yl]carbamate.

Molecular Properties

• Compound Name: [4-(dimethylamino)oxan-4-yl]methyl N-[1-(6-methoxy-3,4-dihydro-2H-1,4-benzothiazin-7-yl)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-3-yl]carbamate
• PubChem CID: 171065228
• Molecular Formula: C30H33N9O4S
• Molecular Weight: 615.72 g/mol
• Exact Mass: 615.24
• IUPAC Name: [4-(dimethylamino)oxan-4-yl]methyl N-[1-(6-methoxy-3,4-dihydro-2H-1,4-benzothiazin-7-yl)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-3-yl]carbamate
• SMILES: COc1cc2c(cc1-n1nc(NC(=O)OCC3(N(C)C)CCOCC3)c3cnc(-c4cnn5cccnc45)cc31)SCCN2
• InChI: InChI=1S/C30H33N9O4S/c1-37(2)30(5-10-42-11-6-30)18-43-29(40)35-27-20-16-33-21(19-17-34-38-9-4-7-32-28(19)38)13-23(20)39(36-27)24-15-26-22(14-25(24)41-3)31-8-12-44-26/h4,7,9,13-17,31H,5-6,8,10-12,18H2,1-3H3,(H,35,36,40)
• InChIKey: DDKFNONRSREEFV-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 132.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.72
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)oxan-4-yl]methyl N-[1-(6-methoxy-3,4-dihydro-2H-1,4-benzothiazin-7-yl)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-3-yl]carbamate?

The IUPAC name of [4-(dimethylamino)oxan-4-yl]methyl N-[1-(6-methoxy-3,4-dihydro-2H-1,4-benzothiazin-7-yl)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-3-yl]carbamate (CID 171065228) is [4-(dimethylamino)oxan-4-yl]methyl N-[1-(6-methoxy-3,4-dihydro-2H-1,4-benzothiazin-7-yl)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-3-yl]carbamate.

What is the SMILES notation for [4-(dimethylamino)oxan-4-yl]methyl N-[1-(6-methoxy-3,4-dihydro-2H-1,4-benzothiazin-7-yl)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-3-yl]carbamate?

The canonical SMILES for [4-(dimethylamino)oxan-4-yl]methyl N-[1-(6-methoxy-3,4-dihydro-2H-1,4-benzothiazin-7-yl)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-3-yl]carbamate is COc1cc2c(cc1-n1nc(NC(=O)OCC3(N(C)C)CCOCC3)c3cnc(-c4cnn5cccnc45)cc31)SCCN2.

What is the InChIKey of [4-(dimethylamino)oxan-4-yl]methyl N-[1-(6-methoxy-3,4-dihydro-2H-1,4-benzothiazin-7-yl)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-3-yl]carbamate?

The InChIKey is DDKFNONRSREEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N9O4S/c1-37(2)30(5-10-42-11-6-30)18-43-29(40)35-27-20-16-33-21(19-17-34-38-9-4-7-32-28(19)38)13-23(20)39(36-27)24-15-26-22(14-25(24)41-3)31-8-12-44-26/h4,7,9,13-17,31H,5-6,8,10-12,18H2,1-3H3,(H,35,36,40).

What are the key properties of [4-(dimethylamino)oxan-4-yl]methyl N-[1-(6-methoxy-3,4-dihydro-2H-1,4-benzothiazin-7-yl)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-3-yl]carbamate?

[4-(dimethylamino)oxan-4-yl]methyl N-[1-(6-methoxy-3,4-dihydro-2H-1,4-benzothiazin-7-yl)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-3-yl]carbamate has a molecular weight of 615.72 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(dimethylamino)oxan-4-yl]methyl N-[1-(6-methoxy-3,4-dihydro-2H-1,4-benzothiazin-7-yl)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrazolo[4,3-c]pyridin-3-yl]carbamate is sourced from PubChem (CID 171065228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).