N-[3-[(4'S,4'aS,8'aR)-spiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline]-4'-yl]propyl]acetamide

C16H28N2O3 — CID 67915757

IUPACN-[3-[(4'S,4'aS,8'aR)-spiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline]-4'-yl]propyl]acetamide
SMILESCC(=O)NCCC[C@H]1CCN[C@@H]2CCC3(C[C@@H]12)OCCO3
InChIInChI=1S/C16H28N2O3/c1-12(19)17-7-2-3-13-5-8-18-15-4-6-16(11-14(13)15)20-9-10-21-16/h13-15,18H,2-11H2,1H3,(H,17,19)/t13-,14-,15+/m0/s1
InChIKeyWQZCCAZILVLGMH-SOUVJXGZSA-N
MW296.41 g/mol
LogP1.42
Rot. Bonds4

About N-[3-[(4'S,4'aS,8'aR)-spiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline]-4'-yl]propyl]acetamide

N-[3-[(4'S,4'aS,8'aR)-spiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline]-4'-yl]propyl]acetamide (PubChem CID 67915757) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is N-[3-[(4'S,4'aS,8'aR)-spiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline]-4'-yl]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[(4'S,4'aS,8'aR)-spiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline]-4'-yl]propyl]acetamide
PubChem CID67915757
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC NameN-[3-[(4'S,4'aS,8'aR)-spiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline]-4'-yl]propyl]acetamide
SMILESCC(=O)NCCC[C@H]1CCN[C@@H]2CCC3(C[C@@H]12)OCCO3
InChIInChI=1S/C16H28N2O3/c1-12(19)17-7-2-3-13-5-8-18-15-4-6-16(11-14(13)15)20-9-10-21-16/h13-15,18H,2-11H2,1H3,(H,17,19)/t13-,14-,15+/m0/s1
InChIKeyWQZCCAZILVLGMH-SOUVJXGZSA-N
XLogP1.42
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-[(4'S,4'aS,8'aR)-spiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline]-4'-yl]propyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4'S,4'aS,8'aR)-spiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline]-4'-yl]propyl]acetamide?
The IUPAC name of N-[3-[(4'S,4'aS,8'aR)-spiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline]-4'-yl]propyl]acetamide (CID 67915757) is N-[3-[(4'S,4'aS,8'aR)-spiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline]-4'-yl]propyl]acetamide.
What is the SMILES notation for N-[3-[(4'S,4'aS,8'aR)-spiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline]-4'-yl]propyl]acetamide?
The canonical SMILES for N-[3-[(4'S,4'aS,8'aR)-spiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline]-4'-yl]propyl]acetamide is CC(=O)NCCC[C@H]1CCN[C@@H]2CCC3(C[C@@H]12)OCCO3.
What is the InChIKey of N-[3-[(4'S,4'aS,8'aR)-spiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline]-4'-yl]propyl]acetamide?
The InChIKey is WQZCCAZILVLGMH-SOUVJXGZSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-12(19)17-7-2-3-13-5-8-18-15-4-6-16(11-14(13)15)20-9-10-21-16/h13-15,18H,2-11H2,1H3,(H,17,19)/t13-,14-,15+/m0/s1.
What are the key properties of N-[3-[(4'S,4'aS,8'aR)-spiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline]-4'-yl]propyl]acetamide?
N-[3-[(4'S,4'aS,8'aR)-spiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline]-4'-yl]propyl]acetamide has a molecular weight of 296.41 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4'S,4'aS,8'aR)-spiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline]-4'-yl]propyl]acetamide is sourced from PubChem (CID 67915757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).