(8R,10S)-3-(hydroxymethyl)-N-(4-methoxyphenyl)-10-[[methyl-[[3-(2-phenylethynyl)phenyl]methyl]amino]methyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

C34H40N4O3 — CID 166841901

About (8R,10S)-3-(hydroxymethyl)-N-(4-methoxyphenyl)-10-[[methyl-[[3-(2-phenylethynyl)phenyl]methyl]amino]methyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

(8R,10S)-3-(hydroxymethyl)-N-(4-methoxyphenyl)-10-[[methyl-[[3-(2-phenylethynyl)phenyl]methyl]amino]methyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (PubChem CID 166841901) has the molecular formula C34H40N4O3 and a molecular weight of 552.72 g/mol. Its IUPAC name is (8R,10S)-3-(hydroxymethyl)-N-(4-methoxyphenyl)-10-[[methyl-[[3-(2-phenylethynyl)phenyl]methyl]amino]methyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

Molecular Properties

• Compound Name: (8R,10S)-3-(hydroxymethyl)-N-(4-methoxyphenyl)-10-[[methyl-[[3-(2-phenylethynyl)phenyl]methyl]amino]methyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
• PubChem CID: 166841901
• Molecular Formula: C34H40N4O3
• Molecular Weight: 552.72 g/mol
• Exact Mass: 552.31
• IUPAC Name: (8R,10S)-3-(hydroxymethyl)-N-(4-methoxyphenyl)-10-[[methyl-[[3-(2-phenylethynyl)phenyl]methyl]amino]methyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
• SMILES: COc1ccc(NC(=O)N2CCC(CO)CN3[C@H](C[C@H]3CN(C)Cc3cccc(C#Cc4ccccc4)c3)C2)cc1
• InChI: InChI=1S/C34H40N4O3/c1-36(21-28-10-6-9-27(19-28)12-11-26-7-4-3-5-8-26)23-31-20-32-24-37(18-17-29(25-39)22-38(31)32)34(40)35-30-13-15-33(41-2)16-14-30/h3-10,13-16,19,29,31-32,39H,17-18,20-25H2,1-2H3,(H,35,40)/t29?,31-,32+/m0/s1
• InChIKey: IKJPKEUNSUJKQV-PFRPCOQVSA-N
• XLogP: 4.52
• TPSA: 68.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.72
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8R,10S)-3-(hydroxymethyl)-N-(4-methoxyphenyl)-10-[[methyl-[[3-(2-phenylethynyl)phenyl]methyl]amino]methyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The IUPAC name of (8R,10S)-3-(hydroxymethyl)-N-(4-methoxyphenyl)-10-[[methyl-[[3-(2-phenylethynyl)phenyl]methyl]amino]methyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (CID 166841901) is (8R,10S)-3-(hydroxymethyl)-N-(4-methoxyphenyl)-10-[[methyl-[[3-(2-phenylethynyl)phenyl]methyl]amino]methyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

What is the SMILES notation for (8R,10S)-3-(hydroxymethyl)-N-(4-methoxyphenyl)-10-[[methyl-[[3-(2-phenylethynyl)phenyl]methyl]amino]methyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The canonical SMILES for (8R,10S)-3-(hydroxymethyl)-N-(4-methoxyphenyl)-10-[[methyl-[[3-(2-phenylethynyl)phenyl]methyl]amino]methyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is COc1ccc(NC(=O)N2CCC(CO)CN3[C@H](C[C@H]3CN(C)Cc3cccc(C#Cc4ccccc4)c3)C2)cc1.

What is the InChIKey of (8R,10S)-3-(hydroxymethyl)-N-(4-methoxyphenyl)-10-[[methyl-[[3-(2-phenylethynyl)phenyl]methyl]amino]methyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The InChIKey is IKJPKEUNSUJKQV-PFRPCOQVSA-N. The full InChI is InChI=1S/C34H40N4O3/c1-36(21-28-10-6-9-27(19-28)12-11-26-7-4-3-5-8-26)23-31-20-32-24-37(18-17-29(25-39)22-38(31)32)34(40)35-30-13-15-33(41-2)16-14-30/h3-10,13-16,19,29,31-32,39H,17-18,20-25H2,1-2H3,(H,35,40)/t29?,31-,32+/m0/s1.

What are the key properties of (8R,10S)-3-(hydroxymethyl)-N-(4-methoxyphenyl)-10-[[methyl-[[3-(2-phenylethynyl)phenyl]methyl]amino]methyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

(8R,10S)-3-(hydroxymethyl)-N-(4-methoxyphenyl)-10-[[methyl-[[3-(2-phenylethynyl)phenyl]methyl]amino]methyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide has a molecular weight of 552.72 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,10S)-3-(hydroxymethyl)-N-(4-methoxyphenyl)-10-[[methyl-[[3-(2-phenylethynyl)phenyl]methyl]amino]methyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is sourced from PubChem (CID 166841901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).