(8R,10S)-3-(dimethylamino)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;2-phenylethynylbenzene

C33H40N4O3 — CID 142437196

About (8R,10S)-3-(dimethylamino)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;2-phenylethynylbenzene

(8R,10S)-3-(dimethylamino)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;2-phenylethynylbenzene (PubChem CID 142437196) has the molecular formula C33H40N4O3 and a molecular weight of 540.71 g/mol. Its IUPAC name is (8R,10S)-3-(dimethylamino)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;2-phenylethynylbenzene.

Molecular Properties

• Compound Name: (8R,10S)-3-(dimethylamino)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;2-phenylethynylbenzene
• PubChem CID: 142437196
• Molecular Formula: C33H40N4O3
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.31
• IUPAC Name: (8R,10S)-3-(dimethylamino)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;2-phenylethynylbenzene
• SMILES: C(#Cc1ccccc1)c1ccccc1.COc1ccc(NC(=O)N2CCC(N(C)C)CN3[C@H](CO)C[C@@H]3C2)cc1
• InChI: InChI=1S/C19H30N4O3.C14H10/c1-21(2)15-8-9-22(11-16-10-17(13-24)23(16)12-15)19(25)20-14-4-6-18(26-3)7-5-14;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h4-7,15-17,24H,8-13H2,1-3H3,(H,20,25);1-10H/t15?,16-,17+;/m1./s1
• InChIKey: XECILLAZKRXOBB-CUSAOGOYSA-N
• XLogP: 4.38
• TPSA: 68.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	4.38
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-(dimethylamino)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;2-phenylethynylbenzene?

The IUPAC name of (8R,10S)-3-(dimethylamino)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;2-phenylethynylbenzene (CID 142437196) is (8R,10S)-3-(dimethylamino)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;2-phenylethynylbenzene.

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

The canonical SMILES for (8R,10S)-3-(dimethylamino)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;2-phenylethynylbenzene is C(#Cc1ccccc1)c1ccccc1.COc1ccc(NC(=O)N2CCC(N(C)C)CN3[C@H](CO)C[C@@H]3C2)cc1.

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

The InChIKey is XECILLAZKRXOBB-CUSAOGOYSA-N. The full InChI is InChI=1S/C19H30N4O3.C14H10/c1-21(2)15-8-9-22(11-16-10-17(13-24)23(16)12-15)19(25)20-14-4-6-18(26-3)7-5-14;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h4-7,15-17,24H,8-13H2,1-3H3,(H,20,25);1-10H/t15?,16-,17+;/m1./s1.

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

(8R,10S)-3-(dimethylamino)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;2-phenylethynylbenzene has a molecular weight of 540.71 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,10S)-3-(dimethylamino)-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide;2-phenylethynylbenzene is sourced from PubChem (CID 142437196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).