3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-7-propyl-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide

C38H53N7O3 — CID 118255925

About 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-7-propyl-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide

3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-7-propyl-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide (PubChem CID 118255925) has the molecular formula C38H53N7O3 and a molecular weight of 655.89 g/mol. Its IUPAC name is 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-7-propyl-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-7-propyl-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide
• PubChem CID: 118255925
• Molecular Formula: C38H53N7O3
• Molecular Weight: 655.89 g/mol
• Exact Mass: 655.42
• IUPAC Name: 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-7-propyl-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide
• SMILES: CCCN1CCc2c(c(C)[nH]c(=O)c2CNC(=O)c2cc(-c3ccc(N4CCN(C)CC4)nc3)cc(N(CC)C3CCOCC3)c2C)C1
• InChI: InChI=1S/C38H53N7O3/c1-6-13-43-14-10-31-33(38(47)41-27(4)34(31)25-43)24-40-37(46)32-21-29(22-35(26(32)3)45(7-2)30-11-19-48-20-12-30)28-8-9-36(39-23-28)44-17-15-42(5)16-18-44/h8-9,21-23,30H,6-7,10-20,24-25H2,1-5H3,(H,40,46)(H,41,47)
• InChIKey: QFSJRDQTXKAZBQ-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 97.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.89
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-7-propyl-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide?

The IUPAC name of 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-7-propyl-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide (CID 118255925) is 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-7-propyl-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide.

What is the SMILES notation for 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-7-propyl-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide?

The canonical SMILES for 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-7-propyl-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide is CCCN1CCc2c(c(C)[nH]c(=O)c2CNC(=O)c2cc(-c3ccc(N4CCN(C)CC4)nc3)cc(N(CC)C3CCOCC3)c2C)C1.

What is the InChIKey of 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-7-propyl-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide?

The InChIKey is QFSJRDQTXKAZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53N7O3/c1-6-13-43-14-10-31-33(38(47)41-27(4)34(31)25-43)24-40-37(46)32-21-29(22-35(26(32)3)45(7-2)30-11-19-48-20-12-30)28-8-9-36(39-23-28)44-17-15-42(5)16-18-44/h8-9,21-23,30H,6-7,10-20,24-25H2,1-5H3,(H,40,46)(H,41,47).

What are the key properties of 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-7-propyl-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide?

3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-7-propyl-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide has a molecular weight of 655.89 g/mol, XLogP of 4.51, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-7-propyl-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide is sourced from PubChem (CID 118255925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).