2-[(3'R,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-N-[2-(dimethylamino)ethyl]-N-(2-phenylethyl)acetamide

C28H45N3O3 — CID 148884473

IUPAC2-[(3'R,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-N-[2-(dimethylamino)ethyl]-N-(2-phenylethyl)acetamide
SMILESCCCN1C[C@@H](CC(=O)N(CCc2ccccc2)CCN(C)C)C[C@@H]2CC3(CC[C@H]21)OCCO3
InChIInChI=1S/C28H45N3O3/c1-4-13-31-22-24(19-25-21-28(12-10-26(25)31)33-17-18-34-28)20-27(32)30(16-15-29(2)3)14-11-23-8-6-5-7-9-23/h5-9,24-26H,4,10-22H2,1-3H3/t24-,25-,26-/m1/s1
InChIKeyPDSDMTFPGHYRPW-TWJOJJKGSA-N
MW471.69 g/mol
LogP3.65
Rot. Bonds10

About 2-[(3'R,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-N-[2-(dimethylamino)ethyl]-N-(2-phenylethyl)acetamide

2-[(3'R,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-N-[2-(dimethylamino)ethyl]-N-(2-phenylethyl)acetamide (PubChem CID 148884473) has the molecular formula C28H45N3O3 and a molecular weight of 471.69 g/mol. Its IUPAC name is 2-[(3'R,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-N-[2-(dimethylamino)ethyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[(3'R,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-N-[2-(dimethylamino)ethyl]-N-(2-phenylethyl)acetamide
PubChem CID148884473
Molecular FormulaC28H45N3O3
Molecular Weight471.69 g/mol
Exact Mass471.35
IUPAC Name2-[(3'R,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-N-[2-(dimethylamino)ethyl]-N-(2-phenylethyl)acetamide
SMILESCCCN1C[C@@H](CC(=O)N(CCc2ccccc2)CCN(C)C)C[C@@H]2CC3(CC[C@H]21)OCCO3
InChIInChI=1S/C28H45N3O3/c1-4-13-31-22-24(19-25-21-28(12-10-26(25)31)33-17-18-34-28)20-27(32)30(16-15-29(2)3)14-11-23-8-6-5-7-9-23/h5-9,24-26H,4,10-22H2,1-3H3/t24-,25-,26-/m1/s1
InChIKeyPDSDMTFPGHYRPW-TWJOJJKGSA-N
XLogP3.65
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.69
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(3'R,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-N-[2-(dimethylamino)ethyl]-N-(2-phenylethyl)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 2-[(3'R,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-N-[2-(dimethylamino)ethyl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[(3'R,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-N-[2-(dimethylamino)ethyl]-N-(2-phenylethyl)acetamide (CID 148884473) is 2-[(3'R,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-N-[2-(dimethylamino)ethyl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[(3'R,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-N-[2-(dimethylamino)ethyl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[(3'R,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-N-[2-(dimethylamino)ethyl]-N-(2-phenylethyl)acetamide is CCCN1C[C@@H](CC(=O)N(CCc2ccccc2)CCN(C)C)C[C@@H]2CC3(CC[C@H]21)OCCO3.
What is the InChIKey of 2-[(3'R,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-N-[2-(dimethylamino)ethyl]-N-(2-phenylethyl)acetamide?
The InChIKey is PDSDMTFPGHYRPW-TWJOJJKGSA-N. The full InChI is InChI=1S/C28H45N3O3/c1-4-13-31-22-24(19-25-21-28(12-10-26(25)31)33-17-18-34-28)20-27(32)30(16-15-29(2)3)14-11-23-8-6-5-7-9-23/h5-9,24-26H,4,10-22H2,1-3H3/t24-,25-,26-/m1/s1.
What are the key properties of 2-[(3'R,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-N-[2-(dimethylamino)ethyl]-N-(2-phenylethyl)acetamide?
2-[(3'R,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-N-[2-(dimethylamino)ethyl]-N-(2-phenylethyl)acetamide has a molecular weight of 471.69 g/mol, XLogP of 3.65, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3'R,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-N-[2-(dimethylamino)ethyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 148884473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).