1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone

C19H29N3O2 — CID 100837014

IUPAC1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
SMILESCc1cc([C@@H]2CCCN2CC(=O)N2CCC[C@@H]3CCCC[C@@H]32)on1
InChIInChI=1S/C19H29N3O2/c1-14-12-18(24-20-14)17-9-5-10-21(17)13-19(23)22-11-4-7-15-6-2-3-8-16(15)22/h12,15-17H,2-11,13H2,1H3/t15-,16-,17-/m0/s1
InChIKeyADFSJGYWQSHQSN-ULQDDVLXSA-N
MW331.46 g/mol
LogP3.30
Rot. Bonds3

About 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone

1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone (PubChem CID 100837014) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
PubChem CID100837014
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
SMILESCc1cc([C@@H]2CCCN2CC(=O)N2CCC[C@@H]3CCCC[C@@H]32)on1
InChIInChI=1S/C19H29N3O2/c1-14-12-18(24-20-14)17-9-5-10-21(17)13-19(23)22-11-4-7-15-6-2-3-8-16(15)22/h12,15-17H,2-11,13H2,1H3/t15-,16-,17-/m0/s1
InChIKeyADFSJGYWQSHQSN-ULQDDVLXSA-N
XLogP3.30
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

2-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-1-morpholin-4-ylethanone
CID 94415366
1-[2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]acetyl]piperidine-4-carboxamide
CID 47053801
2-cyclopentyl-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
CID 53017109
cyclohexyl-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone
CID 53017114
2-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-N,N-bis(prop-2-enyl)acetamide
CID 94415432
2-(methylamino)-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
CID 60963154
2-(cyclopentylamino)-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
CID 60963976
cyclohexyl-[2-(3-methyl-1,2-oxazol-5-yl)azepan-1-yl]methanone
CID 56920108
1-[2-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 127322889
ethyl 4-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-4-oxobutanoate
CID 60976035
2-(cyclopropylmethylamino)-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
CID 54873423
[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-(oxan-2-yl)methanone
CID 127620950

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone (CID 100837014) is 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone is Cc1cc([C@@H]2CCCN2CC(=O)N2CCC[C@@H]3CCCC[C@@H]32)on1.
What is the InChIKey of 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is ADFSJGYWQSHQSN-ULQDDVLXSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-14-12-18(24-20-14)17-9-5-10-21(17)13-19(23)22-11-4-7-15-6-2-3-8-16(15)22/h12,15-17H,2-11,13H2,1H3/t15-,16-,17-/m0/s1.
What are the key properties of 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone?
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 331.46 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 100837014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).