(1S,5R)-7-[2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C16H22N4O4 — CID 163306087

IUPAC(1S,5R)-7-[2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCCc1nc(C)c(CC(=O)N2C[C@H]3COC[C@@H](C2)C(=O)N3)c(=O)[nH]1
InChIInChI=1S/C16H22N4O4/c1-3-13-17-9(2)12(16(23)19-13)4-14(21)20-5-10-7-24-8-11(6-20)18-15(10)22/h10-11H,3-8H2,1-2H3,(H,18,22)(H,17,19,23)/t10-,11+/m1/s1
InChIKeyZHSYMEUBWWOYLQ-MNOVXSKESA-N
MW334.38 g/mol
LogP-0.84
Rot. Bonds3

About (1S,5R)-7-[2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-7-[2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 163306087) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is (1S,5R)-7-[2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-7-[2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID163306087
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Name(1S,5R)-7-[2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCCc1nc(C)c(CC(=O)N2C[C@H]3COC[C@@H](C2)C(=O)N3)c(=O)[nH]1
InChIInChI=1S/C16H22N4O4/c1-3-13-17-9(2)12(16(23)19-13)4-14(21)20-5-10-7-24-8-11(6-20)18-15(10)22/h10-11H,3-8H2,1-2H3,(H,18,22)(H,17,19,23)/t10-,11+/m1/s1
InChIKeyZHSYMEUBWWOYLQ-MNOVXSKESA-N
XLogP-0.84
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,5R)-7-[2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one with MolForge

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Launch Full Analysis

Related Compounds

2-ethyl-5-[2-[(4S)-4-hydroxyazepan-1-yl]-2-oxoethyl]-4-methyl-1H-pyrimidin-6-one
CID 137092367
acetic acid;(3S,6R)-6-amino-1-[2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]azepane-3-carboxylic acid
CID 171707324
5-[2-[(3R)-3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethyl-4-methyl-1H-pyrimidin-6-one
CID 136835264
(1S,5R)-7-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155916994
(1S,5R)-7-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155496219
(1S,5R)-7-(3,5-dimethyl-1H-pyrazole-4-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155914525
2-ethyl-4-methyl-5-[2-[2-(2-methyltetrazol-5-yl)morpholin-4-yl]-2-oxoethyl]-1H-pyrimidin-6-one
CID 162631231
(1S,5R)-7-[2-(1-methylindol-3-yl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155500073
2,4-dimethyl-5-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-1H-pyrimidin-6-one
CID 135933971
(1S,5R)-7-(4-oxo-3H-quinazoline-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155912818
4-[(3S)-1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidin-3-yl]benzoic acid
CID 136804322
2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[(3S)-1-(furan-2-carbonyl)piperidin-3-yl]acetamide
CID 137225405

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-[2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-7-[2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 163306087) is (1S,5R)-7-[2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-7-[2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-7-[2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is CCc1nc(C)c(CC(=O)N2C[C@H]3COC[C@@H](C2)C(=O)N3)c(=O)[nH]1.
What is the InChIKey of (1S,5R)-7-[2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is ZHSYMEUBWWOYLQ-MNOVXSKESA-N. The full InChI is InChI=1S/C16H22N4O4/c1-3-13-17-9(2)12(16(23)19-13)4-14(21)20-5-10-7-24-8-11(6-20)18-15(10)22/h10-11H,3-8H2,1-2H3,(H,18,22)(H,17,19,23)/t10-,11+/m1/s1.
What are the key properties of (1S,5R)-7-[2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-7-[2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 334.38 g/mol, XLogP of -0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-[2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 163306087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).