3-methyl-N-[(1S)-2-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-(oxan-4-yl)-2-oxoethyl]benzamide

C29H36N4O4 — CID 118417701

About 3-methyl-N-[(1S)-2-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-(oxan-4-yl)-2-oxoethyl]benzamide

3-methyl-N-[(1S)-2-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-(oxan-4-yl)-2-oxoethyl]benzamide (PubChem CID 118417701) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is 3-methyl-N-[(1S)-2-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-(oxan-4-yl)-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 3-methyl-N-[(1S)-2-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-(oxan-4-yl)-2-oxoethyl]benzamide
• PubChem CID: 118417701
• Molecular Formula: C29H36N4O4
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.27
• IUPAC Name: 3-methyl-N-[(1S)-2-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-(oxan-4-yl)-2-oxoethyl]benzamide
• SMILES: Cc1cccc(C(=O)N[C@H](C(=O)N2CCC3(CC2)C(=O)N(C)CN3c2ccccc2)C2CCOCC2)c1
• InChI: InChI=1S/C29H36N4O4/c1-21-7-6-8-23(19-21)26(34)30-25(22-11-17-37-18-12-22)27(35)32-15-13-29(14-16-32)28(36)31(2)20-33(29)24-9-4-3-5-10-24/h3-10,19,22,25H,11-18,20H2,1-2H3,(H,30,34)/t25-/m0/s1
• InChIKey: LEQNBKIUGXBMTP-VWLOTQADSA-N
• XLogP: 2.82
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(1S)-2-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-(oxan-4-yl)-2-oxoethyl]benzamide?

The IUPAC name of 3-methyl-N-[(1S)-2-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-(oxan-4-yl)-2-oxoethyl]benzamide (CID 118417701) is 3-methyl-N-[(1S)-2-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-(oxan-4-yl)-2-oxoethyl]benzamide.

What is the SMILES notation for 3-methyl-N-[(1S)-2-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-(oxan-4-yl)-2-oxoethyl]benzamide?

The canonical SMILES for 3-methyl-N-[(1S)-2-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-(oxan-4-yl)-2-oxoethyl]benzamide is Cc1cccc(C(=O)N[C@H](C(=O)N2CCC3(CC2)C(=O)N(C)CN3c2ccccc2)C2CCOCC2)c1.

What is the InChIKey of 3-methyl-N-[(1S)-2-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-(oxan-4-yl)-2-oxoethyl]benzamide?

The InChIKey is LEQNBKIUGXBMTP-VWLOTQADSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-21-7-6-8-23(19-21)26(34)30-25(22-11-17-37-18-12-22)27(35)32-15-13-29(14-16-32)28(36)31(2)20-33(29)24-9-4-3-5-10-24/h3-10,19,22,25H,11-18,20H2,1-2H3,(H,30,34)/t25-/m0/s1.

What are the key properties of 3-methyl-N-[(1S)-2-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-(oxan-4-yl)-2-oxoethyl]benzamide?

3-methyl-N-[(1S)-2-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-(oxan-4-yl)-2-oxoethyl]benzamide has a molecular weight of 504.63 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[(1S)-2-(3-methyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-1-(oxan-4-yl)-2-oxoethyl]benzamide is sourced from PubChem (CID 118417701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).