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-ethyl-1-(2-pyrrolidin-1-ylethyl)urea

C23H42N4O3 — CID 90224157

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-ethyl-1-(2-pyrrolidin-1-ylethyl)urea
SMILESCCCN1C[C@@H](NC(=O)N(CC)CCN2CCCC2)C[C@@H]2CC3(CC[C@H]21)OCCO3
InChIInChI=1S/C23H42N4O3/c1-3-9-27-18-20(16-19-17-23(8-7-21(19)27)29-14-15-30-23)24-22(28)26(4-2)13-12-25-10-5-6-11-25/h19-21H,3-18H2,1-2H3,(H,24,28)/t19-,20+,21-/m1/s1
InChIKeyQUHGDXYKFAHUSH-QHAWAJNXSA-N
MW422.61 g/mol
LogP2.51
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-ethyl-1-(2-pyrrolidin-1-ylethyl)urea

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-ethyl-1-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 90224157) has the molecular formula C23H42N4O3 and a molecular weight of 422.61 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-ethyl-1-(2-pyrrolidin-1-ylethyl)urea.

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-ethyl-1-(2-pyrrolidin-1-ylethyl)urea
PubChem CID90224157
Molecular FormulaC23H42N4O3
Molecular Weight422.61 g/mol
Exact Mass422.33
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-ethyl-1-(2-pyrrolidin-1-ylethyl)urea
SMILESCCCN1C[C@@H](NC(=O)N(CC)CCN2CCCC2)C[C@@H]2CC3(CC[C@H]21)OCCO3
InChIInChI=1S/C23H42N4O3/c1-3-9-27-18-20(16-19-17-23(8-7-21(19)27)29-14-15-30-23)24-22(28)26(4-2)13-12-25-10-5-6-11-25/h19-21H,3-18H2,1-2H3,(H,24,28)/t19-,20+,21-/m1/s1
InChIKeyQUHGDXYKFAHUSH-QHAWAJNXSA-N
XLogP2.51
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.61
LogP ≤ 52.51
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-ethyl-1-(2-pyrrolidin-1-ylethyl)urea 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'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-1-ethyl-1-(2-pyrrolidin-1-ylethyl)urea?
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-ethyl-1-(2-pyrrolidin-1-ylethyl)urea (CID 90224157) 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-ethyl-1-(2-pyrrolidin-1-ylethyl)urea.
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-ethyl-1-(2-pyrrolidin-1-ylethyl)urea?
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-ethyl-1-(2-pyrrolidin-1-ylethyl)urea is CCCN1C[C@@H](NC(=O)N(CC)CCN2CCCC2)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-ethyl-1-(2-pyrrolidin-1-ylethyl)urea?
The InChIKey is QUHGDXYKFAHUSH-QHAWAJNXSA-N. The full InChI is InChI=1S/C23H42N4O3/c1-3-9-27-18-20(16-19-17-23(8-7-21(19)27)29-14-15-30-23)24-22(28)26(4-2)13-12-25-10-5-6-11-25/h19-21H,3-18H2,1-2H3,(H,24,28)/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-ethyl-1-(2-pyrrolidin-1-ylethyl)urea?
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-ethyl-1-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 422.61 g/mol, XLogP of 2.51, 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-ethyl-1-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 90224157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).