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

C14H17N5O2 — CID 155912657

IUPAC(1S,5R)-9-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCN1C(=O)[C@H]2COC[C@@H]1CN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C14H17N5O2/c1-18-10-5-19(4-9(14(18)20)6-21-7-10)13-11-2-3-15-12(11)16-8-17-13/h2-3,8-10H,4-7H2,1H3,(H,15,16,17)/t9-,10+/m1/s1
InChIKeyADNLCCWLWBDDCN-ZJUUUORDSA-N
MW287.32 g/mol
LogP0.25
Rot. Bonds1

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

(1S,5R)-9-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 155912657) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is (1S,5R)-9-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-9-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID155912657
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name(1S,5R)-9-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCN1C(=O)[C@H]2COC[C@@H]1CN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C14H17N5O2/c1-18-10-5-19(4-9(14(18)20)6-21-7-10)13-11-2-3-15-12(11)16-8-17-13/h2-3,8-10H,4-7H2,1H3,(H,15,16,17)/t9-,10+/m1/s1
InChIKeyADNLCCWLWBDDCN-ZJUUUORDSA-N
XLogP0.25
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(1S,5R)-9-methyl-7-thieno[3,2-d]pyrimidin-4-yl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135112256
(1S,5R)-9-methyl-7-(7-methylthieno[3,2-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135116965
2,6-dimethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine
CID 18008420
(3aR,7aS)-5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 138386678
3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-1H-imidazol-2-one
CID 174680205
oxolan-3-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 57477347
phenyl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 66887998
phenyl-[(5S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 70808201
3-(cyclopentylamino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one
CID 67972155
[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-oxazepan-6-yl]methanol
CID 70704970
1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-one
CID 146089042
2,2-dimethyl-3-oxo-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 66888322

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-9-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-9-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 155912657) is (1S,5R)-9-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-9-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-9-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is CN1C(=O)[C@H]2COC[C@@H]1CN(c1ncnc3[nH]ccc13)C2.
What is the InChIKey of (1S,5R)-9-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is ADNLCCWLWBDDCN-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-18-10-5-19(4-9(14(18)20)6-21-7-10)13-11-2-3-15-12(11)16-8-17-13/h2-3,8-10H,4-7H2,1H3,(H,15,16,17)/t9-,10+/m1/s1.
What are the key properties of (1S,5R)-9-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-9-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 287.32 g/mol, XLogP of 0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-9-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 155912657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).