1-[(8R,9S,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-2-ylethanone

About 1-[(8R,9S,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-2-ylethanone

1-[(8R,9S,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-2-ylethanone (PubChem CID 54668348) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 1-[(8R,9S,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-2-ylethanone.

Molecular Properties

Compound Name	1-[(8R,9S,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-2-ylethanone
PubChem CID	54668348
Molecular Formula	C27H34N4O2
Molecular Weight	446.60 g/mol
Exact Mass	446.27
IUPAC Name	1-[(8R,9S,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-2-ylethanone
SMILES	CN(C)CC#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(C(=O)Cc4ccccn4)C[C@@H]23)cc1
InChI	InChI=1S/C27H34N4O2/c1-29(2)15-7-8-21-10-12-22(13-11-21)27-24-19-30(16-5-6-17-31(24)25(27)20-32)26(33)18-23-9-3-4-14-28-23/h3-4,9-14,24-25,27,32H,5-6,15-20H2,1-2H3/t24-,25-,27-/m0/s1
InChIKey	QDVYWOGHSHKQHP-KLJDGLGGSA-N
XLogP	1.99
TPSA	59.91 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.60
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	1
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 1-[(8R,9S,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-2-ylethanone?

The IUPAC name of 1-[(8R,9S,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-2-ylethanone (CID 54668348) is 1-[(8R,9S,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-2-ylethanone.

What is the SMILES notation for 1-[(8R,9S,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-2-ylethanone?

The canonical SMILES for 1-[(8R,9S,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-2-ylethanone is CN(C)CC#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(C(=O)Cc4ccccn4)C[C@@H]23)cc1.

What is the InChIKey of 1-[(8R,9S,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-2-ylethanone?

The InChIKey is QDVYWOGHSHKQHP-KLJDGLGGSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-29(2)15-7-8-21-10-12-22(13-11-21)27-24-19-30(16-5-6-17-31(24)25(27)20-32)26(33)18-23-9-3-4-14-28-23/h3-4,9-14,24-25,27,32H,5-6,15-20H2,1-2H3/t24-,25-,27-/m0/s1.

What are the key properties of 1-[(8R,9S,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-2-ylethanone?

1-[(8R,9S,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-2-ylethanone has a molecular weight of 446.60 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(8R,9S,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-pyridin-2-ylethanone is sourced from PubChem (CID 54668348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).