1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pentane-1,5-dione

C20H32N2O3 — CID 66794889

IUPAC1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pentane-1,5-dione
SMILESC[C@@H]1CN(C(=O)CCCC(=O)N2CCCC3CCCC=C32)C[C@H](C)O1
InChIInChI=1S/C20H32N2O3/c1-15-13-21(14-16(2)25-15)19(23)10-5-11-20(24)22-12-6-8-17-7-3-4-9-18(17)22/h9,15-17H,3-8,10-14H2,1-2H3/t15-,16+,17?
InChIKeyBOCJPHNWPGJYCW-SJPCQFCGSA-N
MW348.49 g/mol
LogP3.10
Rot. Bonds4

About 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pentane-1,5-dione

1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pentane-1,5-dione (PubChem CID 66794889) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pentane-1,5-dione.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pentane-1,5-dione
PubChem CID66794889
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Name1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pentane-1,5-dione
SMILESC[C@@H]1CN(C(=O)CCCC(=O)N2CCCC3CCCC=C32)C[C@H](C)O1
InChIInChI=1S/C20H32N2O3/c1-15-13-21(14-16(2)25-15)19(23)10-5-11-20(24)22-12-6-8-17-7-3-4-9-18(17)22/h9,15-17H,3-8,10-14H2,1-2H3/t15-,16+,17?
InChIKeyBOCJPHNWPGJYCW-SJPCQFCGSA-N
XLogP3.10
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pentane-1,5-dione with MolForge

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Launch Full Analysis

Related Compounds

1-ethyl-4a-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-3H-quinolin-2-one
CID 110203904
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(3-methylpiperidin-1-yl)pentane-1,5-dione
CID 66794066
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(4-methylpiperazin-1-yl)pentane-1,5-dione
CID 66794165
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propane-1,3-dione
CID 66794217
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(4-hydroxypiperidin-1-yl)pentane-1,5-dione
CID 66794306
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-piperidin-1-ylpentane-1,5-dione
CID 66794341
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(3,5-dimethylpiperidin-1-yl)pentane-1,5-dione
CID 66794373
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione
CID 66794455
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(4-methylpiperidin-1-yl)pentane-1,5-dione
CID 66794503
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-(3-methylpiperidin-1-yl)hexane-1,6-dione
CID 66794572
1,5-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)pentane-1,5-dione
CID 66794589
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(3-hydroxypiperidin-1-yl)pentane-1,5-dione
CID 66794752

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pentane-1,5-dione?
The IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pentane-1,5-dione (CID 66794889) is 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pentane-1,5-dione.
What is the SMILES notation for 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pentane-1,5-dione?
The canonical SMILES for 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pentane-1,5-dione is C[C@@H]1CN(C(=O)CCCC(=O)N2CCCC3CCCC=C32)C[C@H](C)O1.
What is the InChIKey of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pentane-1,5-dione?
The InChIKey is BOCJPHNWPGJYCW-SJPCQFCGSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-15-13-21(14-16(2)25-15)19(23)10-5-11-20(24)22-12-6-8-17-7-3-4-9-18(17)22/h9,15-17H,3-8,10-14H2,1-2H3/t15-,16+,17?.
What are the key properties of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pentane-1,5-dione?
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pentane-1,5-dione has a molecular weight of 348.49 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pentane-1,5-dione is sourced from PubChem (CID 66794889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).