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-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1-ethylurea

C24H42F2N4O3 — CID 90223972

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-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1-ethylurea
SMILESCCCN1C[C@@H](NC(=O)N(CC)CCN2CCC(F)(F)CC2)C[C@@H]2CC3(CC[C@H]21)OCCO3
InChIInChI=1S/C24H42F2N4O3/c1-3-9-30-18-20(16-19-17-24(6-5-21(19)30)32-14-15-33-24)27-22(31)29(4-2)13-12-28-10-7-23(25,26)8-11-28/h19-21H,3-18H2,1-2H3,(H,27,31)/t19-,20+,21-/m1/s1
InChIKeyINVUZJQTAMWCCL-QHAWAJNXSA-N
MW472.62 g/mol
LogP3.15
Rot. Bonds7

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-[2-(4,4-difluoropiperidin-1-yl)ethyl]-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-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1-ethylurea (PubChem CID 90223972) has the molecular formula C24H42F2N4O3 and a molecular weight of 472.62 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-[2-(4,4-difluoropiperidin-1-yl)ethyl]-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-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1-ethylurea
PubChem CID90223972
Molecular FormulaC24H42F2N4O3
Molecular Weight472.62 g/mol
Exact Mass472.32
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-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1-ethylurea
SMILESCCCN1C[C@@H](NC(=O)N(CC)CCN2CCC(F)(F)CC2)C[C@@H]2CC3(CC[C@H]21)OCCO3
InChIInChI=1S/C24H42F2N4O3/c1-3-9-30-18-20(16-19-17-24(6-5-21(19)30)32-14-15-33-24)27-22(31)29(4-2)13-12-28-10-7-23(25,26)8-11-28/h19-21H,3-18H2,1-2H3,(H,27,31)/t19-,20+,21-/m1/s1
InChIKeyINVUZJQTAMWCCL-QHAWAJNXSA-N
XLogP3.15
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1-ethylurea with MolForge

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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-[2-(4,4-difluoropiperidin-1-yl)ethyl]-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-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1-ethylurea (CID 90223972) 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-[2-(4,4-difluoropiperidin-1-yl)ethyl]-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-[2-(4,4-difluoropiperidin-1-yl)ethyl]-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-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1-ethylurea is CCCN1C[C@@H](NC(=O)N(CC)CCN2CCC(F)(F)CC2)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-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1-ethylurea?
The InChIKey is INVUZJQTAMWCCL-QHAWAJNXSA-N. The full InChI is InChI=1S/C24H42F2N4O3/c1-3-9-30-18-20(16-19-17-24(6-5-21(19)30)32-14-15-33-24)27-22(31)29(4-2)13-12-28-10-7-23(25,26)8-11-28/h19-21H,3-18H2,1-2H3,(H,27,31)/t19-,20+,21-/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-[2-(4,4-difluoropiperidin-1-yl)ethyl]-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-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1-ethylurea has a molecular weight of 472.62 g/mol, XLogP of 3.15, 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'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1-ethylurea is sourced from PubChem (CID 90223972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).