(6R,7R,8aR)-6-ethyl-7-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one;hydrochloride

C22H27ClN4O3 — CID 171713299

IUPAC(6R,7R,8aR)-6-ethyl-7-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one;hydrochloride
SMILESCC[C@@H]1[C@H](C(=O)N2CCc3oc(-c4ccccc4)nc3C2)C[C@@H]2CNCC(=O)N21.Cl
InChIInChI=1S/C22H26N4O3.ClH/c1-2-18-16(10-15-11-23-12-20(27)26(15)18)22(28)25-9-8-19-17(13-25)24-21(29-19)14-6-4-3-5-7-14;/h3-7,15-16,18,23H,2,8-13H2,1H3;1H/t15-,16-,18-;/m1./s1
InChIKeyJNNZCTLHHICTSF-XWDHPKFSSA-N
MW430.94 g/mol
LogP2.25
Rot. Bonds3

About (6R,7R,8aR)-6-ethyl-7-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one;hydrochloride

(6R,7R,8aR)-6-ethyl-7-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one;hydrochloride (PubChem CID 171713299) has the molecular formula C22H27ClN4O3 and a molecular weight of 430.94 g/mol. Its IUPAC name is (6R,7R,8aR)-6-ethyl-7-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one;hydrochloride.

Molecular Properties

Compound Name(6R,7R,8aR)-6-ethyl-7-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one;hydrochloride
PubChem CID171713299
Molecular FormulaC22H27ClN4O3
Molecular Weight430.94 g/mol
Exact Mass430.18
IUPAC Name(6R,7R,8aR)-6-ethyl-7-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one;hydrochloride
SMILESCC[C@@H]1[C@H](C(=O)N2CCc3oc(-c4ccccc4)nc3C2)C[C@@H]2CNCC(=O)N21.Cl
InChIInChI=1S/C22H26N4O3.ClH/c1-2-18-16(10-15-11-23-12-20(27)26(15)18)22(28)25-9-8-19-17(13-25)24-21(29-19)14-6-4-3-5-7-14;/h3-7,15-16,18,23H,2,8-13H2,1H3;1H/t15-,16-,18-;/m1./s1
InChIKeyJNNZCTLHHICTSF-XWDHPKFSSA-N
XLogP2.25
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6R,7R,8aR)-6-ethyl-7-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one;hydrochloride with MolForge

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Related Compounds

cis-methyl (1R,3S)-3-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)cyclopentane-1-carboxylate
CID 170509621
1-methyl-5-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)piperidin-2-one
CID 169419842
[(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone
CID 170502315
oxolan-2-yl-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone
CID 169413850
[(1S,3R,4R)-3-amino-4-hydroxycyclopentyl]-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone
CID 170504699
(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-(2-pyrrolidin-3-ylphenyl)methanone
CID 170511489
4-ethyl-3-[2-oxo-2-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)ethyl]piperazin-2-one
CID 169412893
2-(cyclopropylamino)-1-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)ethanone
CID 170504582
5-amino-1-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)pentan-1-one;hydrochloride
CID 171710804
3-methylsulfonyl-1-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)propan-1-one
CID 170502048
[(1S,2S,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-(2-pyridin-3-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone
CID 170512265
(1-ethylpyrazol-3-yl)-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone
CID 170504334

Frequently Asked Questions

What is the IUPAC name of (6R,7R,8aR)-6-ethyl-7-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one;hydrochloride?
The IUPAC name of (6R,7R,8aR)-6-ethyl-7-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one;hydrochloride (CID 171713299) is (6R,7R,8aR)-6-ethyl-7-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one;hydrochloride.
What is the SMILES notation for (6R,7R,8aR)-6-ethyl-7-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one;hydrochloride?
The canonical SMILES for (6R,7R,8aR)-6-ethyl-7-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one;hydrochloride is CC[C@@H]1[C@H](C(=O)N2CCc3oc(-c4ccccc4)nc3C2)C[C@@H]2CNCC(=O)N21.Cl.
What is the InChIKey of (6R,7R,8aR)-6-ethyl-7-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one;hydrochloride?
The InChIKey is JNNZCTLHHICTSF-XWDHPKFSSA-N. The full InChI is InChI=1S/C22H26N4O3.ClH/c1-2-18-16(10-15-11-23-12-20(27)26(15)18)22(28)25-9-8-19-17(13-25)24-21(29-19)14-6-4-3-5-7-14;/h3-7,15-16,18,23H,2,8-13H2,1H3;1H/t15-,16-,18-;/m1./s1.
What are the key properties of (6R,7R,8aR)-6-ethyl-7-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one;hydrochloride?
(6R,7R,8aR)-6-ethyl-7-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one;hydrochloride has a molecular weight of 430.94 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R,8aR)-6-ethyl-7-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl)-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-one;hydrochloride is sourced from PubChem (CID 171713299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).