3-[(3'S,4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea

C25H40N4O3 — CID 90224165

IUPAC3-[(3'S,4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea
SMILESCCN(CCN(C)C)C(=O)N[C@H]1C[C@@H]2CC3(CC[C@H]2N(Cc2ccccc2)C1)OCCO3
InChIInChI=1S/C25H40N4O3/c1-4-28(13-12-27(2)3)24(30)26-22-16-21-17-25(31-14-15-32-25)11-10-23(21)29(19-22)18-20-8-6-5-7-9-20/h5-9,21-23H,4,10-19H2,1-3H3,(H,26,30)/t21-,22+,23-/m1/s1
InChIKeyITGGCAQQKRIUQN-XPWALMASSA-N
MW444.62 g/mol
LogP2.77
Rot. Bonds7

About 3-[(3'S,4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea

3-[(3'S,4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea (PubChem CID 90224165) has the molecular formula C25H40N4O3 and a molecular weight of 444.62 g/mol. Its IUPAC name is 3-[(3'S,4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea.

Molecular Properties

Compound Name3-[(3'S,4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea
PubChem CID90224165
Molecular FormulaC25H40N4O3
Molecular Weight444.62 g/mol
Exact Mass444.31
IUPAC Name3-[(3'S,4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea
SMILESCCN(CCN(C)C)C(=O)N[C@H]1C[C@@H]2CC3(CC[C@H]2N(Cc2ccccc2)C1)OCCO3
InChIInChI=1S/C25H40N4O3/c1-4-28(13-12-27(2)3)24(30)26-22-16-21-17-25(31-14-15-32-25)11-10-23(21)29(19-22)18-20-8-6-5-7-9-20/h5-9,21-23H,4,10-19H2,1-3H3,(H,26,30)/t21-,22+,23-/m1/s1
InChIKeyITGGCAQQKRIUQN-XPWALMASSA-N
XLogP2.77
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(3'S,4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea 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 3-[(3'S,4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea?
The IUPAC name of 3-[(3'S,4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea (CID 90224165) is 3-[(3'S,4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea.
What is the SMILES notation for 3-[(3'S,4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea?
The canonical SMILES for 3-[(3'S,4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea is CCN(CCN(C)C)C(=O)N[C@H]1C[C@@H]2CC3(CC[C@H]2N(Cc2ccccc2)C1)OCCO3.
What is the InChIKey of 3-[(3'S,4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea?
The InChIKey is ITGGCAQQKRIUQN-XPWALMASSA-N. The full InChI is InChI=1S/C25H40N4O3/c1-4-28(13-12-27(2)3)24(30)26-22-16-21-17-25(31-14-15-32-25)11-10-23(21)29(19-22)18-20-8-6-5-7-9-20/h5-9,21-23H,4,10-19H2,1-3H3,(H,26,30)/t21-,22+,23-/m1/s1.
What are the key properties of 3-[(3'S,4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea?
3-[(3'S,4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea has a molecular weight of 444.62 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3'S,4'aR,8'aR)-1'-benzylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea is sourced from PubChem (CID 90224165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).