3-(2,4-dioxo-1,3-diazinan-1-yl)-N-[1-[1-[4-(1-hydroxy-4-methyl-2-thiophen-2-ylpentan-2-yl)-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]-4-methoxybenzamide

C49H57N9O6S — CID 170961729

About 3-(2,4-dioxo-1,3-diazinan-1-yl)-N-[1-[1-[4-(1-hydroxy-4-methyl-2-thiophen-2-ylpentan-2-yl)-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]-4-methoxybenzamide

3-(2,4-dioxo-1,3-diazinan-1-yl)-N-[1-[1-[4-(1-hydroxy-4-methyl-2-thiophen-2-ylpentan-2-yl)-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]-4-methoxybenzamide (PubChem CID 170961729) has the molecular formula C49H57N9O6S and a molecular weight of 900.12 g/mol. Its IUPAC name is 3-(2,4-dioxo-1,3-diazinan-1-yl)-N-[1-[1-[4-(1-hydroxy-4-methyl-2-thiophen-2-ylpentan-2-yl)-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: 3-(2,4-dioxo-1,3-diazinan-1-yl)-N-[1-[1-[4-(1-hydroxy-4-methyl-2-thiophen-2-ylpentan-2-yl)-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]-4-methoxybenzamide
• PubChem CID: 170961729
• Molecular Formula: C49H57N9O6S
• Molecular Weight: 900.12 g/mol
• Exact Mass: 899.42
• IUPAC Name: 3-(2,4-dioxo-1,3-diazinan-1-yl)-N-[1-[1-[4-(1-hydroxy-4-methyl-2-thiophen-2-ylpentan-2-yl)-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)NC2(C)CCN(C3CCN(c4nc(C(CO)(CC(C)C)c5cccs5)c5cc(-c6cn(C)c(=O)c7[nH]ccc67)ccc5n4)CC3)CC2)cc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C49H57N9O6S/c1-30(2)27-49(29-59,40-7-6-24-65-40)43-35-25-31(36-28-55(4)45(62)42-34(36)12-18-50-42)8-10-37(35)51-46(53-43)57-19-13-33(14-20-57)56-22-16-48(3,17-23-56)54-44(61)32-9-11-39(64-5)38(26-32)58-21-15-41(60)52-47(58)63/h6-12,18,24-26,28,30,33,50,59H,13-17,19-23,27,29H2,1-5H3,(H,54,61)(H,52,60,63)
• InChIKey: RSWXWWSDXMTITE-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 178.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.12
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxo-1,3-diazinan-1-yl)-N-[1-[1-[4-(1-hydroxy-4-methyl-2-thiophen-2-ylpentan-2-yl)-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]-4-methoxybenzamide?

The IUPAC name of 3-(2,4-dioxo-1,3-diazinan-1-yl)-N-[1-[1-[4-(1-hydroxy-4-methyl-2-thiophen-2-ylpentan-2-yl)-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]-4-methoxybenzamide (CID 170961729) is 3-(2,4-dioxo-1,3-diazinan-1-yl)-N-[1-[1-[4-(1-hydroxy-4-methyl-2-thiophen-2-ylpentan-2-yl)-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]-4-methoxybenzamide.

What is the SMILES notation for 3-(2,4-dioxo-1,3-diazinan-1-yl)-N-[1-[1-[4-(1-hydroxy-4-methyl-2-thiophen-2-ylpentan-2-yl)-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]-4-methoxybenzamide?

The canonical SMILES for 3-(2,4-dioxo-1,3-diazinan-1-yl)-N-[1-[1-[4-(1-hydroxy-4-methyl-2-thiophen-2-ylpentan-2-yl)-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]-4-methoxybenzamide is COc1ccc(C(=O)NC2(C)CCN(C3CCN(c4nc(C(CO)(CC(C)C)c5cccs5)c5cc(-c6cn(C)c(=O)c7[nH]ccc67)ccc5n4)CC3)CC2)cc1N1CCC(=O)NC1=O.

What is the InChIKey of 3-(2,4-dioxo-1,3-diazinan-1-yl)-N-[1-[1-[4-(1-hydroxy-4-methyl-2-thiophen-2-ylpentan-2-yl)-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]-4-methoxybenzamide?

The InChIKey is RSWXWWSDXMTITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H57N9O6S/c1-30(2)27-49(29-59,40-7-6-24-65-40)43-35-25-31(36-28-55(4)45(62)42-34(36)12-18-50-42)8-10-37(35)51-46(53-43)57-19-13-33(14-20-57)56-22-16-48(3,17-23-56)54-44(61)32-9-11-39(64-5)38(26-32)58-21-15-41(60)52-47(58)63/h6-12,18,24-26,28,30,33,50,59H,13-17,19-23,27,29H2,1-5H3,(H,54,61)(H,52,60,63).

What are the key properties of 3-(2,4-dioxo-1,3-diazinan-1-yl)-N-[1-[1-[4-(1-hydroxy-4-methyl-2-thiophen-2-ylpentan-2-yl)-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]-4-methoxybenzamide?

3-(2,4-dioxo-1,3-diazinan-1-yl)-N-[1-[1-[4-(1-hydroxy-4-methyl-2-thiophen-2-ylpentan-2-yl)-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]-4-methoxybenzamide has a molecular weight of 900.12 g/mol, XLogP of 6.57, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dioxo-1,3-diazinan-1-yl)-N-[1-[1-[4-(1-hydroxy-4-methyl-2-thiophen-2-ylpentan-2-yl)-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]piperidin-4-yl]-4-methylpiperidin-4-yl]-4-methoxybenzamide is sourced from PubChem (CID 170961729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).