(1R,5R)-6-(cyclobutylmethyl)-3-(6-methoxypyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane

C17H26N4O — CID 70762095

IUPAC(1R,5R)-6-(cyclobutylmethyl)-3-(6-methoxypyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane
SMILESCOc1cc(N2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3)ncn1
InChIInChI=1S/C17H26N4O/c1-22-17-7-16(18-12-19-17)21-10-14-5-6-15(11-21)20(9-14)8-13-3-2-4-13/h7,12-15H,2-6,8-11H2,1H3/t14-,15-/m1/s1
InChIKeyPJHQJDINJUCFSX-HUUCEWRRSA-N
MW302.42 g/mol
LogP2.19
Rot. Bonds4

About (1R,5R)-6-(cyclobutylmethyl)-3-(6-methoxypyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane

(1R,5R)-6-(cyclobutylmethyl)-3-(6-methoxypyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 70762095) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is (1R,5R)-6-(cyclobutylmethyl)-3-(6-methoxypyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1R,5R)-6-(cyclobutylmethyl)-3-(6-methoxypyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane
PubChem CID70762095
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name(1R,5R)-6-(cyclobutylmethyl)-3-(6-methoxypyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane
SMILESCOc1cc(N2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3)ncn1
InChIInChI=1S/C17H26N4O/c1-22-17-7-16(18-12-19-17)21-10-14-5-6-15(11-21)20(9-14)8-13-3-2-4-13/h7,12-15H,2-6,8-11H2,1H3/t14-,15-/m1/s1
InChIKeyPJHQJDINJUCFSX-HUUCEWRRSA-N
XLogP2.19
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-6-(cyclobutylmethyl)-3-(6-methoxypyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1R,5R)-6-(cyclobutylmethyl)-3-(6-methoxypyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane (CID 70762095) is (1R,5R)-6-(cyclobutylmethyl)-3-(6-methoxypyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1R,5R)-6-(cyclobutylmethyl)-3-(6-methoxypyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1R,5R)-6-(cyclobutylmethyl)-3-(6-methoxypyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane is COc1cc(N2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3)ncn1.
What is the InChIKey of (1R,5R)-6-(cyclobutylmethyl)-3-(6-methoxypyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is PJHQJDINJUCFSX-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H26N4O/c1-22-17-7-16(18-12-19-17)21-10-14-5-6-15(11-21)20(9-14)8-13-3-2-4-13/h7,12-15H,2-6,8-11H2,1H3/t14-,15-/m1/s1.
What are the key properties of (1R,5R)-6-(cyclobutylmethyl)-3-(6-methoxypyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane?
(1R,5R)-6-(cyclobutylmethyl)-3-(6-methoxypyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 302.42 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-6-(cyclobutylmethyl)-3-(6-methoxypyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 70762095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).