3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-7-propan-2-yl-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide

C39H53N5O4 — CID 118256014

About 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-7-propan-2-yl-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide

3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-7-propan-2-yl-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide (PubChem CID 118256014) has the molecular formula C39H53N5O4 and a molecular weight of 655.88 g/mol. Its IUPAC name is 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-7-propan-2-yl-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-7-propan-2-yl-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
• PubChem CID: 118256014
• Molecular Formula: C39H53N5O4
• Molecular Weight: 655.88 g/mol
• Exact Mass: 655.41
• IUPAC Name: 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-7-propan-2-yl-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
• SMILES: CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CN(C(C)C)CC3)c1C)C1CCOCC1
• InChI: InChI=1S/C39H53N5O4/c1-6-44(32-12-17-47-18-13-32)37-22-31(30-9-7-29(8-10-30)24-42-15-19-48-20-16-42)21-34(27(37)4)38(45)40-23-35-33-11-14-43(26(2)3)25-36(33)28(5)41-39(35)46/h7-10,21-22,26,32H,6,11-20,23-25H2,1-5H3,(H,40,45)(H,41,46)
• InChIKey: YWZDWBFSLHVMFD-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 90.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.88
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-7-propan-2-yl-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide (CID 118256014) is 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-7-propan-2-yl-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide.

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

The canonical SMILES for 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-7-propan-2-yl-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide is CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)CN(C(C)C)CC3)c1C)C1CCOCC1.

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

The InChIKey is YWZDWBFSLHVMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53N5O4/c1-6-44(32-12-17-47-18-13-32)37-22-31(30-9-7-29(8-10-30)24-42-15-19-48-20-16-42)21-34(27(37)4)38(45)40-23-35-33-11-14-43(26(2)3)25-36(33)28(5)41-39(35)46/h7-10,21-22,26,32H,6,11-20,23-25H2,1-5H3,(H,40,45)(H,41,46).

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

3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-7-propan-2-yl-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide has a molecular weight of 655.88 g/mol, XLogP of 5.19, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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-propan-2-yl-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 118256014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).