(3S,8R,9R,10S)-3-(dimethylamino)-10-(hydroxymethyl)-N-(4-methylphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

About (3S,8R,9R,10S)-3-(dimethylamino)-10-(hydroxymethyl)-N-(4-methylphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

(3S,8R,9R,10S)-3-(dimethylamino)-10-(hydroxymethyl)-N-(4-methylphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (PubChem CID 164982605) has the molecular formula C33H38N4O2 and a molecular weight of 522.69 g/mol. Its IUPAC name is (3S,8R,9R,10S)-3-(dimethylamino)-10-(hydroxymethyl)-N-(4-methylphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

Molecular Properties

Compound Name	(3S,8R,9R,10S)-3-(dimethylamino)-10-(hydroxymethyl)-N-(4-methylphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
PubChem CID	164982605
Molecular Formula	C33H38N4O2
Molecular Weight	522.69 g/mol
Exact Mass	522.30
IUPAC Name	(3S,8R,9R,10S)-3-(dimethylamino)-10-(hydroxymethyl)-N-(4-methylphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
SMILES	Cc1ccc(NC(=O)N2CC[C@H](N(C)C)CN3[C@H](CO)[C@H](c4ccc(C#Cc5ccccc5)cc4)[C@@H]3C2)cc1
InChI	InChI=1S/C33H38N4O2/c1-24-9-17-28(18-10-24)34-33(39)36-20-19-29(35(2)3)21-37-30(22-36)32(31(37)23-38)27-15-13-26(14-16-27)12-11-25-7-5-4-6-8-25/h4-10,13-18,29-32,38H,19-23H2,1-3H3,(H,34,39)/t29-,30-,31+,32+/m0/s1
InChIKey	PGIVXSGGKCACQA-GASGPIRDSA-N
XLogP	4.39
TPSA	59.05 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9R,10S)-3-(dimethylamino)-10-(hydroxymethyl)-N-(4-methylphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The IUPAC name of (3S,8R,9R,10S)-3-(dimethylamino)-10-(hydroxymethyl)-N-(4-methylphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (CID 164982605) is (3S,8R,9R,10S)-3-(dimethylamino)-10-(hydroxymethyl)-N-(4-methylphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

What is the SMILES notation for (3S,8R,9R,10S)-3-(dimethylamino)-10-(hydroxymethyl)-N-(4-methylphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The canonical SMILES for (3S,8R,9R,10S)-3-(dimethylamino)-10-(hydroxymethyl)-N-(4-methylphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is Cc1ccc(NC(=O)N2CC[C@H](N(C)C)CN3[C@H](CO)[C@H](c4ccc(C#Cc5ccccc5)cc4)[C@@H]3C2)cc1.

What is the InChIKey of (3S,8R,9R,10S)-3-(dimethylamino)-10-(hydroxymethyl)-N-(4-methylphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The InChIKey is PGIVXSGGKCACQA-GASGPIRDSA-N. The full InChI is InChI=1S/C33H38N4O2/c1-24-9-17-28(18-10-24)34-33(39)36-20-19-29(35(2)3)21-37-30(22-36)32(31(37)23-38)27-15-13-26(14-16-27)12-11-25-7-5-4-6-8-25/h4-10,13-18,29-32,38H,19-23H2,1-3H3,(H,34,39)/t29-,30-,31+,32+/m0/s1.

What are the key properties of (3S,8R,9R,10S)-3-(dimethylamino)-10-(hydroxymethyl)-N-(4-methylphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

(3S,8R,9R,10S)-3-(dimethylamino)-10-(hydroxymethyl)-N-(4-methylphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide has a molecular weight of 522.69 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R,9R,10S)-3-(dimethylamino)-10-(hydroxymethyl)-N-(4-methylphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is sourced from PubChem (CID 164982605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).