(1R,5S)-6-(2-methoxyethyl)-3-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane

C22H30N4O — CID 133117568

IUPAC(1R,5S)-6-(2-methoxyethyl)-3-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCOCCN1C[C@@H]2CC[C@H]1CN(Cc1cnc(-c3ccccc3C)nc1)C2
InChIInChI=1S/C22H30N4O/c1-17-5-3-4-6-21(17)22-23-11-19(12-24-22)14-25-13-18-7-8-20(16-25)26(15-18)9-10-27-2/h3-6,11-12,18,20H,7-10,13-16H2,1-2H3/t18-,20+/m1/s1
InChIKeyRVVDDHDUVHBPNL-QUCCMNQESA-N
MW366.51 g/mol
LogP2.99
Rot. Bonds6

About (1R,5S)-6-(2-methoxyethyl)-3-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane

(1R,5S)-6-(2-methoxyethyl)-3-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 133117568) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is (1R,5S)-6-(2-methoxyethyl)-3-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1R,5S)-6-(2-methoxyethyl)-3-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane
PubChem CID133117568
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name(1R,5S)-6-(2-methoxyethyl)-3-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCOCCN1C[C@@H]2CC[C@H]1CN(Cc1cnc(-c3ccccc3C)nc1)C2
InChIInChI=1S/C22H30N4O/c1-17-5-3-4-6-21(17)22-23-11-19(12-24-22)14-25-13-18-7-8-20(16-25)26(15-18)9-10-27-2/h3-6,11-12,18,20H,7-10,13-16H2,1-2H3/t18-,20+/m1/s1
InChIKeyRVVDDHDUVHBPNL-QUCCMNQESA-N
XLogP2.99
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-(2-methoxyethyl)-3-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1R,5S)-6-(2-methoxyethyl)-3-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane (CID 133117568) is (1R,5S)-6-(2-methoxyethyl)-3-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1R,5S)-6-(2-methoxyethyl)-3-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1R,5S)-6-(2-methoxyethyl)-3-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane is COCCN1C[C@@H]2CC[C@H]1CN(Cc1cnc(-c3ccccc3C)nc1)C2.
What is the InChIKey of (1R,5S)-6-(2-methoxyethyl)-3-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is RVVDDHDUVHBPNL-QUCCMNQESA-N. The full InChI is InChI=1S/C22H30N4O/c1-17-5-3-4-6-21(17)22-23-11-19(12-24-22)14-25-13-18-7-8-20(16-25)26(15-18)9-10-27-2/h3-6,11-12,18,20H,7-10,13-16H2,1-2H3/t18-,20+/m1/s1.
What are the key properties of (1R,5S)-6-(2-methoxyethyl)-3-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane?
(1R,5S)-6-(2-methoxyethyl)-3-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 366.51 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-(2-methoxyethyl)-3-[[2-(2-methylphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 133117568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).