1-[(4'R,4'aR,8'aS)-2'-amino-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4'-yl]ethanone

C16H28N2O3 — CID 70441982

IUPAC1-[(4'R,4'aR,8'aS)-2'-amino-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4'-yl]ethanone
SMILESCCCN1C(N)C[C@@H](C(C)=O)[C@H]2CC3(CC[C@@H]21)OCCO3
InChIInChI=1S/C16H28N2O3/c1-3-6-18-14-4-5-16(20-7-8-21-16)10-13(14)12(11(2)19)9-15(18)17/h12-15H,3-10,17H2,1-2H3/t12-,13+,14-,15?/m0/s1
InChIKeyHKPGEPTXZBXFLC-MBOZISHXSA-N
MW296.41 g/mol
LogP1.50
Rot. Bonds3

About 1-[(4'R,4'aR,8'aS)-2'-amino-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4'-yl]ethanone

1-[(4'R,4'aR,8'aS)-2'-amino-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4'-yl]ethanone (PubChem CID 70441982) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-[(4'R,4'aR,8'aS)-2'-amino-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4'-yl]ethanone.

Molecular Properties

Compound Name1-[(4'R,4'aR,8'aS)-2'-amino-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4'-yl]ethanone
PubChem CID70441982
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name1-[(4'R,4'aR,8'aS)-2'-amino-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4'-yl]ethanone
SMILESCCCN1C(N)C[C@@H](C(C)=O)[C@H]2CC3(CC[C@@H]21)OCCO3
InChIInChI=1S/C16H28N2O3/c1-3-6-18-14-4-5-16(20-7-8-21-16)10-13(14)12(11(2)19)9-15(18)17/h12-15H,3-10,17H2,1-2H3/t12-,13+,14-,15?/m0/s1
InChIKeyHKPGEPTXZBXFLC-MBOZISHXSA-N
XLogP1.50
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(4'R,4'aR,8'aS)-2'-amino-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4'-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4'R,4'aR,8'aS)-2'-amino-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4'-yl]ethanone?
The IUPAC name of 1-[(4'R,4'aR,8'aS)-2'-amino-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4'-yl]ethanone (CID 70441982) is 1-[(4'R,4'aR,8'aS)-2'-amino-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4'-yl]ethanone.
What is the SMILES notation for 1-[(4'R,4'aR,8'aS)-2'-amino-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4'-yl]ethanone?
The canonical SMILES for 1-[(4'R,4'aR,8'aS)-2'-amino-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4'-yl]ethanone is CCCN1C(N)C[C@@H](C(C)=O)[C@H]2CC3(CC[C@@H]21)OCCO3.
What is the InChIKey of 1-[(4'R,4'aR,8'aS)-2'-amino-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4'-yl]ethanone?
The InChIKey is HKPGEPTXZBXFLC-MBOZISHXSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-3-6-18-14-4-5-16(20-7-8-21-16)10-13(14)12(11(2)19)9-15(18)17/h12-15H,3-10,17H2,1-2H3/t12-,13+,14-,15?/m0/s1.
What are the key properties of 1-[(4'R,4'aR,8'aS)-2'-amino-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4'-yl]ethanone?
1-[(4'R,4'aR,8'aS)-2'-amino-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4'-yl]ethanone has a molecular weight of 296.41 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4'R,4'aR,8'aS)-2'-amino-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4'-yl]ethanone is sourced from PubChem (CID 70441982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).