3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-methylpyrido[1,2-a]pyrimidin-4-one

C22H28N4O2 — CID 72926698

IUPAC3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccc2ncc(C(=O)N3C[C@@H]4CC[C@H](C3)N(CC3CCC3)C4)c(=O)n12
InChIInChI=1S/C22H28N4O2/c1-15-4-2-7-20-23-10-19(22(28)26(15)20)21(27)25-13-17-8-9-18(14-25)24(12-17)11-16-5-3-6-16/h2,4,7,10,16-18H,3,5-6,8-9,11-14H2,1H3/t17-,18-/m1/s1
InChIKeyGXCZXJQAVVJWEN-QZTJIDSGSA-N
MW380.49 g/mol
LogP2.34
Rot. Bonds3

About 3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-methylpyrido[1,2-a]pyrimidin-4-one

3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 72926698) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID72926698
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccc2ncc(C(=O)N3C[C@@H]4CC[C@H](C3)N(CC3CCC3)C4)c(=O)n12
InChIInChI=1S/C22H28N4O2/c1-15-4-2-7-20-23-10-19(22(28)26(15)20)21(27)25-13-17-8-9-18(14-25)24(12-17)11-16-5-3-6-16/h2,4,7,10,16-18H,3,5-6,8-9,11-14H2,1H3/t17-,18-/m1/s1
InChIKeyGXCZXJQAVVJWEN-QZTJIDSGSA-N
XLogP2.34
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-methylpyrido[1,2-a]pyrimidin-4-one (CID 72926698) is 3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-methylpyrido[1,2-a]pyrimidin-4-one is Cc1cccc2ncc(C(=O)N3C[C@@H]4CC[C@H](C3)N(CC3CCC3)C4)c(=O)n12.
What is the InChIKey of 3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is GXCZXJQAVVJWEN-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-15-4-2-7-20-23-10-19(22(28)26(15)20)21(27)25-13-17-8-9-18(14-25)24(12-17)11-16-5-3-6-16/h2,4,7,10,16-18H,3,5-6,8-9,11-14H2,1H3/t17-,18-/m1/s1.
What are the key properties of 3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 380.49 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-6-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 72926698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).