N-[(4'S,4'aS,8'aS)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4'-yl]acetamide

C16H28N2O3 — CID 67915978

IUPACN-[(4'S,4'aS,8'aS)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4'-yl]acetamide
SMILESCCCN1CC[C@H](NC(C)=O)[C@@H]2CC3(CC[C@@H]21)OCCO3
InChIInChI=1S/C16H28N2O3/c1-3-7-18-8-5-14(17-12(2)19)13-11-16(6-4-15(13)18)20-9-10-21-16/h13-15H,3-11H2,1-2H3,(H,17,19)/t13-,14-,15-/m0/s1
InChIKeyJFICUXNNSANATA-KKUMJFAQSA-N
MW296.41 g/mol
LogP1.52
Rot. Bonds3

About N-[(4'S,4'aS,8'aS)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4'-yl]acetamide

N-[(4'S,4'aS,8'aS)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4'-yl]acetamide (PubChem CID 67915978) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is N-[(4'S,4'aS,8'aS)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4'-yl]acetamide.

Molecular Properties

Compound NameN-[(4'S,4'aS,8'aS)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4'-yl]acetamide
PubChem CID67915978
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC NameN-[(4'S,4'aS,8'aS)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4'-yl]acetamide
SMILESCCCN1CC[C@H](NC(C)=O)[C@@H]2CC3(CC[C@@H]21)OCCO3
InChIInChI=1S/C16H28N2O3/c1-3-7-18-8-5-14(17-12(2)19)13-11-16(6-4-15(13)18)20-9-10-21-16/h13-15H,3-11H2,1-2H3,(H,17,19)/t13-,14-,15-/m0/s1
InChIKeyJFICUXNNSANATA-KKUMJFAQSA-N
XLogP1.52
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(4'S,4'aS,8'aS)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4'-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4'S,4'aS,8'aS)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4'-yl]acetamide?
The IUPAC name of N-[(4'S,4'aS,8'aS)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4'-yl]acetamide (CID 67915978) is N-[(4'S,4'aS,8'aS)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4'-yl]acetamide.
What is the SMILES notation for N-[(4'S,4'aS,8'aS)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4'-yl]acetamide?
The canonical SMILES for N-[(4'S,4'aS,8'aS)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4'-yl]acetamide is CCCN1CC[C@H](NC(C)=O)[C@@H]2CC3(CC[C@@H]21)OCCO3.
What is the InChIKey of N-[(4'S,4'aS,8'aS)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4'-yl]acetamide?
The InChIKey is JFICUXNNSANATA-KKUMJFAQSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-3-7-18-8-5-14(17-12(2)19)13-11-16(6-4-15(13)18)20-9-10-21-16/h13-15H,3-11H2,1-2H3,(H,17,19)/t13-,14-,15-/m0/s1.
What are the key properties of N-[(4'S,4'aS,8'aS)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4'-yl]acetamide?
N-[(4'S,4'aS,8'aS)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4'-yl]acetamide has a molecular weight of 296.41 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4'S,4'aS,8'aS)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-4'-yl]acetamide is sourced from PubChem (CID 67915978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).