1-[(1S,5S)-7-(5-propylpyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-pyridin-3-ylethanone

C21H27N5O2 — CID 166616278

IUPAC1-[(1S,5S)-7-(5-propylpyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-pyridin-3-ylethanone
SMILESCCCc1cnc(N2C[C@@H]3COC[C@H](C2)N(C(=O)Cc2cccnc2)C3)nc1
InChIInChI=1S/C21H27N5O2/c1-2-4-17-9-23-21(24-10-17)25-11-18-12-26(19(13-25)15-28-14-18)20(27)7-16-5-3-6-22-8-16/h3,5-6,8-10,18-19H,2,4,7,11-15H2,1H3/t18-,19-/m0/s1
InChIKeyJYZJDBHMULMRNZ-OALUTQOASA-N
MW381.48 g/mol
LogP1.73
Rot. Bonds5

About 1-[(1S,5S)-7-(5-propylpyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-pyridin-3-ylethanone

1-[(1S,5S)-7-(5-propylpyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-pyridin-3-ylethanone (PubChem CID 166616278) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-[(1S,5S)-7-(5-propylpyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[(1S,5S)-7-(5-propylpyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-pyridin-3-ylethanone
PubChem CID166616278
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name1-[(1S,5S)-7-(5-propylpyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-pyridin-3-ylethanone
SMILESCCCc1cnc(N2C[C@@H]3COC[C@H](C2)N(C(=O)Cc2cccnc2)C3)nc1
InChIInChI=1S/C21H27N5O2/c1-2-4-17-9-23-21(24-10-17)25-11-18-12-26(19(13-25)15-28-14-18)20(27)7-16-5-3-6-22-8-16/h3,5-6,8-10,18-19H,2,4,7,11-15H2,1H3/t18-,19-/m0/s1
InChIKeyJYZJDBHMULMRNZ-OALUTQOASA-N
XLogP1.73
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(1S,5S)-7-(5-propylpyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-pyridin-3-ylethanone with MolForge

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Related Compounds

1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 135106237
1-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-pyridin-2-ylethanone
CID 135101767
2-[(3R)-4-(2-pyridin-3-ylacetyl)morpholin-3-yl]acetic acid
CID 99622343
1-[3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-3-ylethanone
CID 156603609
1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-3-ylethanone
CID 72882321
4-(2-pyridin-3-ylacetyl)thiomorpholine-3-carboxylic acid
CID 82900776
1-[(3R)-3-(1H-pyrazol-5-yl)morpholin-4-yl]-2-pyridin-3-ylethanone
CID 124991678
(3aS,6aR)-2-(5-ethylpyrimidin-2-yl)-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124835890
4-phenyl-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
CID 72893271
methyl 4-hydroxy-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carboxylate
CID 112632372
2-[(2R)-1-(2-pyridin-3-ylacetyl)pyrrolidin-2-yl]-1,3-thiazole-5-carboxamide
CID 125024121
1-[4-(propylamino)oxolan-3-yl]-2-pyridin-3-ylethanone
CID 116587805

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S)-7-(5-propylpyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-pyridin-3-ylethanone?
The IUPAC name of 1-[(1S,5S)-7-(5-propylpyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-pyridin-3-ylethanone (CID 166616278) is 1-[(1S,5S)-7-(5-propylpyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-pyridin-3-ylethanone.
What is the SMILES notation for 1-[(1S,5S)-7-(5-propylpyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-pyridin-3-ylethanone?
The canonical SMILES for 1-[(1S,5S)-7-(5-propylpyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-pyridin-3-ylethanone is CCCc1cnc(N2C[C@@H]3COC[C@H](C2)N(C(=O)Cc2cccnc2)C3)nc1.
What is the InChIKey of 1-[(1S,5S)-7-(5-propylpyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-pyridin-3-ylethanone?
The InChIKey is JYZJDBHMULMRNZ-OALUTQOASA-N. The full InChI is InChI=1S/C21H27N5O2/c1-2-4-17-9-23-21(24-10-17)25-11-18-12-26(19(13-25)15-28-14-18)20(27)7-16-5-3-6-22-8-16/h3,5-6,8-10,18-19H,2,4,7,11-15H2,1H3/t18-,19-/m0/s1.
What are the key properties of 1-[(1S,5S)-7-(5-propylpyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-pyridin-3-ylethanone?
1-[(1S,5S)-7-(5-propylpyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-pyridin-3-ylethanone has a molecular weight of 381.48 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S)-7-(5-propylpyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-2-pyridin-3-ylethanone is sourced from PubChem (CID 166616278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).