(1S,5R)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(6-oxo-1H-pyrazine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C18H21N5O4 — CID 70712568

IUPAC(1S,5R)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(6-oxo-1H-pyrazine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCc1noc(C)c1CN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1c[nH]c(=O)cn1)C2
InChIInChI=1S/C18H21N5O4/c1-10-14(11(2)27-21-10)9-23-13-4-3-12(17(23)25)7-22(8-13)18(26)15-5-20-16(24)6-19-15/h5-6,12-13H,3-4,7-9H2,1-2H3,(H,20,24)/t12-,13+/m0/s1
InChIKeyXXPJMCKNRDRVMJ-QWHCGFSZSA-N
MW371.40 g/mol
LogP0.64
Rot. Bonds3

About (1S,5R)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(6-oxo-1H-pyrazine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(6-oxo-1H-pyrazine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70712568) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is (1S,5R)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(6-oxo-1H-pyrazine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(6-oxo-1H-pyrazine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70712568
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Name(1S,5R)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(6-oxo-1H-pyrazine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCc1noc(C)c1CN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1c[nH]c(=O)cn1)C2
InChIInChI=1S/C18H21N5O4/c1-10-14(11(2)27-21-10)9-23-13-4-3-12(17(23)25)7-22(8-13)18(26)15-5-20-16(24)6-19-15/h5-6,12-13H,3-4,7-9H2,1-2H3,(H,20,24)/t12-,13+/m0/s1
InChIKeyXXPJMCKNRDRVMJ-QWHCGFSZSA-N
XLogP0.64
TPSA112.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(5-methyl-1H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133112584
(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133135877
(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-methyl-1H-pyrrole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133109882
6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(4-methyl-1,3-thiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 156604861
(1S,5R)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(2,5-dimethylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72858151
(1S,5R)-N-cyclopentyl-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 70718151
(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(4-methylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133125537
(1S,5R)-3-[2-(cyclopropylmethylsulfanyl)acetyl]-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72918931
6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(5-methylpyrazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 156604268
(1S,5R)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(5-methylpyrazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72927332
5-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1H-pyrazin-2-one
CID 138382440
(1R,5S)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(1,3-thiazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133111999

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(6-oxo-1H-pyrazine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(6-oxo-1H-pyrazine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70712568) is (1S,5R)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(6-oxo-1H-pyrazine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(6-oxo-1H-pyrazine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(6-oxo-1H-pyrazine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is Cc1noc(C)c1CN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)c1c[nH]c(=O)cn1)C2.
What is the InChIKey of (1S,5R)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(6-oxo-1H-pyrazine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is XXPJMCKNRDRVMJ-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-10-14(11(2)27-21-10)9-23-13-4-3-12(17(23)25)7-22(8-13)18(26)15-5-20-16(24)6-19-15/h5-6,12-13H,3-4,7-9H2,1-2H3,(H,20,24)/t12-,13+/m0/s1.
What are the key properties of (1S,5R)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(6-oxo-1H-pyrazine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(6-oxo-1H-pyrazine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 371.40 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(6-oxo-1H-pyrazine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70712568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).