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

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

(8R,9R,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-N-[4-(2-piperidin-1-ylethoxy)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (PubChem CID 162032397) has the molecular formula C37H44N4O3 and a molecular weight of 592.78 g/mol. Its IUPAC name is (8R,9R,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-N-[4-(2-piperidin-1-ylethoxy)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

Molecular Properties

Compound Name	(8R,9R,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-N-[4-(2-piperidin-1-ylethoxy)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
PubChem CID	162032397
Molecular Formula	C37H44N4O3
Molecular Weight	592.78 g/mol
Exact Mass	592.34
IUPAC Name	(8R,9R,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-N-[4-(2-piperidin-1-ylethoxy)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
SMILES	O=C(Nc1ccc(OCCN2CCCCC2)cc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1
InChI	InChI=1S/C37H44N4O3/c42-28-35-36(31-15-13-30(14-16-31)12-11-29-9-3-1-4-10-29)34-27-40(23-7-8-24-41(34)35)37(43)38-32-17-19-33(20-18-32)44-26-25-39-21-5-2-6-22-39/h1,3-4,9-10,13-20,34-36,42H,2,5-8,21-28H2,(H,38,43)/t34-,35+,36+/m0/s1
InChIKey	IJUIYWAWNJGMIG-LIVOIKKVSA-N
XLogP	5.41
TPSA	68.28 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.78
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (8R,9R,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-N-[4-(2-piperidin-1-ylethoxy)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (CID 162032397) is (8R,9R,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-N-[4-(2-piperidin-1-ylethoxy)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

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

The canonical SMILES for (8R,9R,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-N-[4-(2-piperidin-1-ylethoxy)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is O=C(Nc1ccc(OCCN2CCCCC2)cc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1.

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

The InChIKey is IJUIYWAWNJGMIG-LIVOIKKVSA-N. The full InChI is InChI=1S/C37H44N4O3/c42-28-35-36(31-15-13-30(14-16-31)12-11-29-9-3-1-4-10-29)34-27-40(23-7-8-24-41(34)35)37(43)38-32-17-19-33(20-18-32)44-26-25-39-21-5-2-6-22-39/h1,3-4,9-10,13-20,34-36,42H,2,5-8,21-28H2,(H,38,43)/t34-,35+,36+/m0/s1.

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

(8R,9R,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-N-[4-(2-piperidin-1-ylethoxy)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide has a molecular weight of 592.78 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9R,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-N-[4-(2-piperidin-1-ylethoxy)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is sourced from PubChem (CID 162032397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).