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

C36H46N4O5 — CID 118255956

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

3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(8-methyl-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridin-5-yl)methyl]-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide (PubChem CID 118255956) has the molecular formula C36H46N4O5 and a molecular weight of 614.79 g/mol. Its IUPAC name is 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(8-methyl-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridin-5-yl)methyl]-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(8-methyl-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridin-5-yl)methyl]-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
• PubChem CID: 118255956
• Molecular Formula: C36H46N4O5
• Molecular Weight: 614.79 g/mol
• Exact Mass: 614.35
• IUPAC Name: 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(8-methyl-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridin-5-yl)methyl]-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
• SMILES: CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)COCC3)c1C)C1CCOCC1
• InChI: InChI=1S/C36H46N4O5/c1-4-40(29-9-14-43-15-10-29)34-20-28(27-7-5-26(6-8-27)22-39-12-17-44-18-13-39)19-31(24(34)2)35(41)37-21-32-30-11-16-45-23-33(30)25(3)38-36(32)42/h5-8,19-20,29H,4,9-18,21-23H2,1-3H3,(H,37,41)(H,38,42)
• InChIKey: XHXCMSSUGKWKFF-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 96.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.79
LogP ≤ 5	4.50
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-[(8-methyl-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridin-5-yl)methyl]-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide?

The IUPAC name of 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(8-methyl-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridin-5-yl)methyl]-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide (CID 118255956) is 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(8-methyl-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridin-5-yl)methyl]-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide.

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

The canonical SMILES for 3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(8-methyl-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridin-5-yl)methyl]-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide is CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c3c(c(C)[nH]c2=O)COCC3)c1C)C1CCOCC1.

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

The InChIKey is XHXCMSSUGKWKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O5/c1-4-40(29-9-14-43-15-10-29)34-20-28(27-7-5-26(6-8-27)22-39-12-17-44-18-13-39)19-31(24(34)2)35(41)37-21-32-30-11-16-45-23-33(30)25(3)38-36(32)42/h5-8,19-20,29H,4,9-18,21-23H2,1-3H3,(H,37,41)(H,38,42).

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

3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(8-methyl-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridin-5-yl)methyl]-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide has a molecular weight of 614.79 g/mol, XLogP of 4.50, 9 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-[(8-methyl-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridin-5-yl)methyl]-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 118255956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).