(1S,5S)-6-(cyclopropylmethyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

C16H24N4O — CID 133128127

IUPAC(1S,5S)-6-(cyclopropylmethyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
SMILESCOc1ccnc(N2C[C@H]3CC[C@@H](C2)N(CC2CC2)C3)n1
InChIInChI=1S/C16H24N4O/c1-21-15-6-7-17-16(18-15)20-10-13-4-5-14(11-20)19(9-13)8-12-2-3-12/h6-7,12-14H,2-5,8-11H2,1H3/t13-,14-/m0/s1
InChIKeyPBPODWLJIWBRBA-KBPBESRZSA-N
MW288.39 g/mol
LogP1.80
Rot. Bonds4

About (1S,5S)-6-(cyclopropylmethyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

(1S,5S)-6-(cyclopropylmethyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 133128127) has the molecular formula C16H24N4O and a molecular weight of 288.39 g/mol. Its IUPAC name is (1S,5S)-6-(cyclopropylmethyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,5S)-6-(cyclopropylmethyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
PubChem CID133128127
Molecular FormulaC16H24N4O
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name(1S,5S)-6-(cyclopropylmethyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
SMILESCOc1ccnc(N2C[C@H]3CC[C@@H](C2)N(CC2CC2)C3)n1
InChIInChI=1S/C16H24N4O/c1-21-15-6-7-17-16(18-15)20-10-13-4-5-14(11-20)19(9-13)8-12-2-3-12/h6-7,12-14H,2-5,8-11H2,1H3/t13-,14-/m0/s1
InChIKeyPBPODWLJIWBRBA-KBPBESRZSA-N
XLogP1.80
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-6-(cyclopropylmethyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,5S)-6-(cyclopropylmethyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane (CID 133128127) is (1S,5S)-6-(cyclopropylmethyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,5S)-6-(cyclopropylmethyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,5S)-6-(cyclopropylmethyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane is COc1ccnc(N2C[C@H]3CC[C@@H](C2)N(CC2CC2)C3)n1.
What is the InChIKey of (1S,5S)-6-(cyclopropylmethyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is PBPODWLJIWBRBA-KBPBESRZSA-N. The full InChI is InChI=1S/C16H24N4O/c1-21-15-6-7-17-16(18-15)20-10-13-4-5-14(11-20)19(9-13)8-12-2-3-12/h6-7,12-14H,2-5,8-11H2,1H3/t13-,14-/m0/s1.
What are the key properties of (1S,5S)-6-(cyclopropylmethyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane?
(1S,5S)-6-(cyclopropylmethyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 288.39 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-6-(cyclopropylmethyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 133128127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).