3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide

C29H35N7O3 — CID 134457696

About 3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide

3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 134457696) has the molecular formula C29H35N7O3 and a molecular weight of 529.65 g/mol. Its IUPAC name is 3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 134457696
• Molecular Formula: C29H35N7O3
• Molecular Weight: 529.65 g/mol
• Exact Mass: 529.28
• IUPAC Name: 3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C(C)C
• InChI: InChI=1S/C29H35N7O3/c1-18(2)36-24-17-30-29(33-26(24)35(4)23-9-7-6-8-21(23)28(36)38)32-22-11-10-19(16-25(22)39-5)27(37)31-20-12-14-34(3)15-13-20/h6-11,16-18,20H,12-15H2,1-5H3,(H,31,37)(H,30,32,33)
• InChIKey: ZQUIUVSYHRHZHW-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 102.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.65
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide?

The IUPAC name of 3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide (CID 134457696) is 3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide.

What is the SMILES notation for 3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide?

The canonical SMILES for 3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C(C)C.

What is the InChIKey of 3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide?

The InChIKey is ZQUIUVSYHRHZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O3/c1-18(2)36-24-17-30-29(33-26(24)35(4)23-9-7-6-8-21(23)28(36)38)32-22-11-10-19(16-25(22)39-5)27(37)31-20-12-14-34(3)15-13-20/h6-11,16-18,20H,12-15H2,1-5H3,(H,31,37)(H,30,32,33).

What are the key properties of 3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide?

3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 529.65 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-4-[(11-methyl-6-oxo-5-propan-2-ylpyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 134457696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).