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

C22H42N4O3 — CID 90223973

IUPAC3-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-[3-(dimethylamino)propyl]-1-ethylurea
SMILESCCCN1C[C@@H](NC(=O)N(CC)CCCN(C)C)C[C@@H]2CC3(CC[C@H]21)OCCO3
InChIInChI=1S/C22H42N4O3/c1-5-10-26-17-19(23-21(27)25(6-2)12-7-11-24(3)4)15-18-16-22(9-8-20(18)26)28-13-14-29-22/h18-20H,5-17H2,1-4H3,(H,23,27)/t18-,19+,20-/m1/s1
InChIKeyZOQLOFMBFHUEKV-HSALFYBXSA-N
MW410.60 g/mol
LogP2.37
Rot. Bonds8

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

3-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-[3-(dimethylamino)propyl]-1-ethylurea (PubChem CID 90223973) has the molecular formula C22H42N4O3 and a molecular weight of 410.60 g/mol. Its IUPAC name is 3-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-[3-(dimethylamino)propyl]-1-ethylurea.

Molecular Properties

Compound Name3-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-[3-(dimethylamino)propyl]-1-ethylurea
PubChem CID90223973
Molecular FormulaC22H42N4O3
Molecular Weight410.60 g/mol
Exact Mass410.33
IUPAC Name3-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-[3-(dimethylamino)propyl]-1-ethylurea
SMILESCCCN1C[C@@H](NC(=O)N(CC)CCCN(C)C)C[C@@H]2CC3(CC[C@H]21)OCCO3
InChIInChI=1S/C22H42N4O3/c1-5-10-26-17-19(23-21(27)25(6-2)12-7-11-24(3)4)15-18-16-22(9-8-20(18)26)28-13-14-29-22/h18-20H,5-17H2,1-4H3,(H,23,27)/t18-,19+,20-/m1/s1
InChIKeyZOQLOFMBFHUEKV-HSALFYBXSA-N
XLogP2.37
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.60
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-[3-(dimethylamino)propyl]-1-ethylurea?
The IUPAC name of 3-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-[3-(dimethylamino)propyl]-1-ethylurea (CID 90223973) is 3-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-[3-(dimethylamino)propyl]-1-ethylurea.
What is the SMILES notation for 3-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-[3-(dimethylamino)propyl]-1-ethylurea?
The canonical SMILES for 3-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-[3-(dimethylamino)propyl]-1-ethylurea is CCCN1C[C@@H](NC(=O)N(CC)CCCN(C)C)C[C@@H]2CC3(CC[C@H]21)OCCO3.
What is the InChIKey of 3-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-[3-(dimethylamino)propyl]-1-ethylurea?
The InChIKey is ZOQLOFMBFHUEKV-HSALFYBXSA-N. The full InChI is InChI=1S/C22H42N4O3/c1-5-10-26-17-19(23-21(27)25(6-2)12-7-11-24(3)4)15-18-16-22(9-8-20(18)26)28-13-14-29-22/h18-20H,5-17H2,1-4H3,(H,23,27)/t18-,19+,20-/m1/s1.
What are the key properties of 3-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-[3-(dimethylamino)propyl]-1-ethylurea?
3-[(3'S,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-[3-(dimethylamino)propyl]-1-ethylurea has a molecular weight of 410.60 g/mol, XLogP of 2.37, 8 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'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-[3-(dimethylamino)propyl]-1-ethylurea is sourced from PubChem (CID 90223973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).