1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-2-ylethanone

About 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-2-ylethanone

1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-2-ylethanone (PubChem CID 54666491) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-2-ylethanone.

Molecular Properties

Compound Name	1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-2-ylethanone
PubChem CID	54666491
Molecular Formula	C28H35N3O2
Molecular Weight	445.61 g/mol
Exact Mass	445.27
IUPAC Name	1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-2-ylethanone
SMILES	CC(C)CC#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)Cc4ccccn4)C[C@H]23)cc1
InChI	InChI=1S/C28H35N3O2/c1-21(2)8-7-9-22-11-13-23(14-12-22)28-25-19-30(16-5-6-17-31(25)26(28)20-32)27(33)18-24-10-3-4-15-29-24/h3-4,10-15,21,25-26,28,32H,5-6,8,16-20H2,1-2H3/t25-,26-,28+/m1/s1
InChIKey	XSUKZVLFZXUSSS-GTNKKZTPSA-N
XLogP	3.47
TPSA	56.67 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.61
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
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 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-2-ylethanone?

The IUPAC name of 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-2-ylethanone (CID 54666491) is 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-2-ylethanone.

What is the SMILES notation for 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-2-ylethanone?

The canonical SMILES for 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-2-ylethanone is CC(C)CC#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)Cc4ccccn4)C[C@H]23)cc1.

What is the InChIKey of 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-2-ylethanone?

The InChIKey is XSUKZVLFZXUSSS-GTNKKZTPSA-N. The full InChI is InChI=1S/C28H35N3O2/c1-21(2)8-7-9-22-11-13-23(14-12-22)28-25-19-30(16-5-6-17-31(25)26(28)20-32)27(33)18-24-10-3-4-15-29-24/h3-4,10-15,21,25-26,28,32H,5-6,8,16-20H2,1-2H3/t25-,26-,28+/m1/s1.

What are the key properties of 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-2-ylethanone?

1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-2-ylethanone has a molecular weight of 445.61 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-2-ylethanone is sourced from PubChem (CID 54666491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).