1-(2-quinolin-8-ylethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea

C23H23N3O3 — CID 47032864

IUPAC1-(2-quinolin-8-ylethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
SMILESO=C(NCCc1cccc2cccnc12)Nc1ccc2c(c1)OC1(CCCC1)O2
InChIInChI=1S/C23H23N3O3/c27-22(25-14-10-17-6-3-5-16-7-4-13-24-21(16)17)26-18-8-9-19-20(15-18)29-23(28-19)11-1-2-12-23/h3-9,13,15H,1-2,10-12,14H2,(H2,25,26,27)
InChIKeyKRWYIVHGXKKTGI-UHFFFAOYSA-N
MW389.46 g/mol
LogP4.64
Rot. Bonds4

About 1-(2-quinolin-8-ylethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea

1-(2-quinolin-8-ylethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea (PubChem CID 47032864) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is 1-(2-quinolin-8-ylethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea.

Molecular Properties

Compound Name1-(2-quinolin-8-ylethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
PubChem CID47032864
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name1-(2-quinolin-8-ylethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
SMILESO=C(NCCc1cccc2cccnc12)Nc1ccc2c(c1)OC1(CCCC1)O2
InChIInChI=1S/C23H23N3O3/c27-22(25-14-10-17-6-3-5-16-7-4-13-24-21(16)17)26-18-8-9-19-20(15-18)29-23(28-19)11-1-2-12-23/h3-9,13,15H,1-2,10-12,14H2,(H2,25,26,27)
InChIKeyKRWYIVHGXKKTGI-UHFFFAOYSA-N
XLogP4.64
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-quinolin-8-ylethyl)urea
CID 51115287
1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[4-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)butyl]urea
CID 46786136
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608163
4-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylcarbamoylamino)butanoic acid
CID 122075122
1-amino-N-(2-quinolin-8-ylethyl)cyclopentane-1-carboxamide;dihydrochloride
CID 119840573
1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 71895932
1-(1,3-oxazol-4-ylmethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 126804323
1-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-3-(2-quinolin-8-ylethyl)urea
CID 78886962
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(quinolin-8-ylmethyl)urea
CID 86864145
2-chloro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyridine-3-carboxamide
CID 26757505
1-(1,3-benzothiazol-2-ylmethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 55695776
4-[(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcarbamoylamino)methyl]benzoic acid
CID 122074473

Frequently Asked Questions

What is the IUPAC name of 1-(2-quinolin-8-ylethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea?
The IUPAC name of 1-(2-quinolin-8-ylethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea (CID 47032864) is 1-(2-quinolin-8-ylethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea.
What is the SMILES notation for 1-(2-quinolin-8-ylethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea?
The canonical SMILES for 1-(2-quinolin-8-ylethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea is O=C(NCCc1cccc2cccnc12)Nc1ccc2c(c1)OC1(CCCC1)O2.
What is the InChIKey of 1-(2-quinolin-8-ylethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea?
The InChIKey is KRWYIVHGXKKTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c27-22(25-14-10-17-6-3-5-16-7-4-13-24-21(16)17)26-18-8-9-19-20(15-18)29-23(28-19)11-1-2-12-23/h3-9,13,15H,1-2,10-12,14H2,(H2,25,26,27).
What are the key properties of 1-(2-quinolin-8-ylethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea?
1-(2-quinolin-8-ylethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea has a molecular weight of 389.46 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-quinolin-8-ylethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea is sourced from PubChem (CID 47032864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).