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

C17H26N2O3 — CID 66794455

IUPAC1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)C(=O)N2CCCC3CCCC=C32)C[C@H](C)O1
InChIInChI=1S/C17H26N2O3/c1-12-10-18(11-13(2)22-12)16(20)17(21)19-9-5-7-14-6-3-4-8-15(14)19/h8,12-14H,3-7,9-11H2,1-2H3/t12-,13+,14?
InChIKeyUALBPKYNILEJEA-PBWFPOADSA-N
MW306.41 g/mol
LogP1.93
Rot. Bonds

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

1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione (PubChem CID 66794455) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione
PubChem CID66794455
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)C(=O)N2CCCC3CCCC=C32)C[C@H](C)O1
InChIInChI=1S/C17H26N2O3/c1-12-10-18(11-13(2)22-12)16(20)17(21)19-9-5-7-14-6-3-4-8-15(14)19/h8,12-14H,3-7,9-11H2,1-2H3/t12-,13+,14?
InChIKeyUALBPKYNILEJEA-PBWFPOADSA-N
XLogP1.93
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione?
The IUPAC name of 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) is 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione?
The canonical SMILES for 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione is C[C@@H]1CN(C(=O)C(=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)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione?
The InChIKey is UALBPKYNILEJEA-PBWFPOADSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-12-10-18(11-13(2)22-12)16(20)17(21)19-9-5-7-14-6-3-4-8-15(14)19/h8,12-14H,3-7,9-11H2,1-2H3/t12-,13+,14?.
What are the key properties of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione?
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione has a molecular weight of 306.41 g/mol, XLogP of 1.93, 0 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)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethane-1,2-dione is sourced from PubChem (CID 66794455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).