(1S,5R)-3-[2-(methoxymethyl)-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane

C20H32N4O2 — CID 126436849

IUPAC(1S,5R)-3-[2-(methoxymethyl)-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane
SMILESCOCc1nc([C@@H]2CCOC2)cc(N2C[C@]3(C)CN(C)C[C@](C)(C2)C3)n1
InChIInChI=1S/C20H32N4O2/c1-19-10-20(2,12-23(3)11-19)14-24(13-19)18-7-16(15-5-6-26-8-15)21-17(22-18)9-25-4/h7,15H,5-6,8-14H2,1-4H3/t15-,19-,20+/m1/s1
InChIKeyYLALITADOKQKEO-YSGRDPCXSA-N
MW360.50 g/mol
LogP2.30
Rot. Bonds4

About (1S,5R)-3-[2-(methoxymethyl)-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane

(1S,5R)-3-[2-(methoxymethyl)-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane (PubChem CID 126436849) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is (1S,5R)-3-[2-(methoxymethyl)-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1S,5R)-3-[2-(methoxymethyl)-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane
PubChem CID126436849
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC Name(1S,5R)-3-[2-(methoxymethyl)-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane
SMILESCOCc1nc([C@@H]2CCOC2)cc(N2C[C@]3(C)CN(C)C[C@](C)(C2)C3)n1
InChIInChI=1S/C20H32N4O2/c1-19-10-20(2,12-23(3)11-19)14-24(13-19)18-7-16(15-5-6-26-8-15)21-17(22-18)9-25-4/h7,15H,5-6,8-14H2,1-4H3/t15-,19-,20+/m1/s1
InChIKeyYLALITADOKQKEO-YSGRDPCXSA-N
XLogP2.30
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,5R)-3-[2-(methoxymethyl)-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane 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,5R)-3-[2-(methoxymethyl)-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane?
The IUPAC name of (1S,5R)-3-[2-(methoxymethyl)-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane (CID 126436849) is (1S,5R)-3-[2-(methoxymethyl)-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for (1S,5R)-3-[2-(methoxymethyl)-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane?
The canonical SMILES for (1S,5R)-3-[2-(methoxymethyl)-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane is COCc1nc([C@@H]2CCOC2)cc(N2C[C@]3(C)CN(C)C[C@](C)(C2)C3)n1.
What is the InChIKey of (1S,5R)-3-[2-(methoxymethyl)-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane?
The InChIKey is YLALITADOKQKEO-YSGRDPCXSA-N. The full InChI is InChI=1S/C20H32N4O2/c1-19-10-20(2,12-23(3)11-19)14-24(13-19)18-7-16(15-5-6-26-8-15)21-17(22-18)9-25-4/h7,15H,5-6,8-14H2,1-4H3/t15-,19-,20+/m1/s1.
What are the key properties of (1S,5R)-3-[2-(methoxymethyl)-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane?
(1S,5R)-3-[2-(methoxymethyl)-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane has a molecular weight of 360.50 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[2-(methoxymethyl)-6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 126436849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).