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

C38H51N5O4 — CID 91826221

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

N-[(7-ethyl-1-methyl-3-oxo-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide (PubChem CID 91826221) has the molecular formula C38H51N5O4 and a molecular weight of 641.86 g/mol. Its IUPAC name is N-[(7-ethyl-1-methyl-3-oxo-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[(7-ethyl-1-methyl-3-oxo-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
• PubChem CID: 91826221
• Molecular Formula: C38H51N5O4
• Molecular Weight: 641.86 g/mol
• Exact Mass: 641.39
• IUPAC Name: N-[(7-ethyl-1-methyl-3-oxo-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
• SMILES: CCN1CCc2c(c(C)[nH]c(=O)c2CNC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)cc(N(CC)C3CCOCC3)c2C)C1
• InChI: InChI=1S/C38H51N5O4/c1-5-41-14-11-32-34(38(45)40-27(4)35(32)25-41)23-39-37(44)33-21-30(22-36(26(33)3)43(6-2)31-12-17-46-18-13-31)29-9-7-28(8-10-29)24-42-15-19-47-20-16-42/h7-10,21-22,31H,5-6,11-20,23-25H2,1-4H3,(H,39,44)(H,40,45)
• InChIKey: SMTRJUFEQXFETB-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 90.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.86
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(7-ethyl-1-methyl-3-oxo-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide (CID 91826221) is N-[(7-ethyl-1-methyl-3-oxo-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide.

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

The canonical SMILES for N-[(7-ethyl-1-methyl-3-oxo-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide is CCN1CCc2c(c(C)[nH]c(=O)c2CNC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)cc(N(CC)C3CCOCC3)c2C)C1.

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

The InChIKey is SMTRJUFEQXFETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N5O4/c1-5-41-14-11-32-34(38(45)40-27(4)35(32)25-41)23-39-37(44)33-21-30(22-36(26(33)3)43(6-2)31-12-17-46-18-13-31)29-9-7-28(8-10-29)24-42-15-19-47-20-16-42/h7-10,21-22,31H,5-6,11-20,23-25H2,1-4H3,(H,39,44)(H,40,45).

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

N-[(7-ethyl-1-methyl-3-oxo-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide has a molecular weight of 641.86 g/mol, XLogP of 4.80, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(7-ethyl-1-methyl-3-oxo-2,5,6,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 91826221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).