(1S,8R)-9-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C20H22N4O2 — CID 154817033

IUPAC(1S,8R)-9-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCc1ccccc1-c1ncc(CN2CC[C@@]34OCCN3C(=O)C[C@@H]24)cn1
InChIInChI=1S/C20H22N4O2/c1-14-4-2-3-5-16(14)19-21-11-15(12-22-19)13-23-7-6-20-17(23)10-18(25)24(20)8-9-26-20/h2-5,11-12,17H,6-10,13H2,1H3/t17-,20+/m1/s1
InChIKeyMSKSCWBOVPEUTQ-XLIONFOSSA-N
MW350.42 g/mol
LogP1.99
Rot. Bonds3

About (1S,8R)-9-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,8R)-9-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154817033) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is (1S,8R)-9-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,8R)-9-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID154817033
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name(1S,8R)-9-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCc1ccccc1-c1ncc(CN2CC[C@@]34OCCN3C(=O)C[C@@H]24)cn1
InChIInChI=1S/C20H22N4O2/c1-14-4-2-3-5-16(14)19-21-11-15(12-22-19)13-23-7-6-20-17(23)10-18(25)24(20)8-9-26-20/h2-5,11-12,17H,6-10,13H2,1H3/t17-,20+/m1/s1
InChIKeyMSKSCWBOVPEUTQ-XLIONFOSSA-N
XLogP1.99
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,8R)-9-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,8R)-9-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,8R)-9-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154817033) is (1S,8R)-9-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,8R)-9-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,8R)-9-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is Cc1ccccc1-c1ncc(CN2CC[C@@]34OCCN3C(=O)C[C@@H]24)cn1.
What is the InChIKey of (1S,8R)-9-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is MSKSCWBOVPEUTQ-XLIONFOSSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-14-4-2-3-5-16(14)19-21-11-15(12-22-19)13-23-7-6-20-17(23)10-18(25)24(20)8-9-26-20/h2-5,11-12,17H,6-10,13H2,1H3/t17-,20+/m1/s1.
What are the key properties of (1S,8R)-9-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,8R)-9-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 350.42 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-9-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154817033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).