11-butyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9,12-pentaene-10,12-diol

C18H21NO2 — CID 91054382

IUPAC11-butyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9,12-pentaene-10,12-diol
SMILESCCCCn1c(O)c2c(c1O)C1CCC2c2ccccc21
InChIInChI=1S/C18H21NO2/c1-2-3-10-19-17(20)15-13-8-9-14(16(15)18(19)21)12-7-5-4-6-11(12)13/h4-7,13-14,20-21H,2-3,8-10H2,1H3
InChIKeyWRLWROUUOICHOE-UHFFFAOYSA-N
MW283.37 g/mol
LogP4.07
Rot. Bonds3

About 11-butyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9,12-pentaene-10,12-diol

11-butyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9,12-pentaene-10,12-diol (PubChem CID 91054382) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 11-butyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9,12-pentaene-10,12-diol.

Molecular Properties

Compound Name11-butyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9,12-pentaene-10,12-diol
PubChem CID91054382
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name11-butyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9,12-pentaene-10,12-diol
SMILESCCCCn1c(O)c2c(c1O)C1CCC2c2ccccc21
InChIInChI=1S/C18H21NO2/c1-2-3-10-19-17(20)15-13-8-9-14(16(15)18(19)21)12-7-5-4-6-11(12)13/h4-7,13-14,20-21H,2-3,8-10H2,1H3
InChIKeyWRLWROUUOICHOE-UHFFFAOYSA-N
XLogP4.07
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 11-butyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9,12-pentaene-10,12-diol with MolForge

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Related Compounds

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CID 135906526
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CID 123242163
17-(3,5-Difluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol
CID 123298077
17-(2,4,6-Trifluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13,15,18-octaene-16,18-diol
CID 123627757
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CID 54064308
2-[4-[4-[(4-Fluorophenyl)methyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54291137
(1R,7S,8R)-8-methyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol
CID 90694266
(1S,7R,8R,10S)-4-[3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
CID 90715851
(1S,7R,8R,10S)-4-(2,3,4-trifluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
CID 90727706
4-[3-(Trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
CID 90792166
2-(2,2,2-Trifluoroethyl)-5-(trifluoromethyl)isoindole-1,3-diol
CID 90867000

Frequently Asked Questions

What is the IUPAC name of 11-butyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9,12-pentaene-10,12-diol?
The IUPAC name of 11-butyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9,12-pentaene-10,12-diol (CID 91054382) is 11-butyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9,12-pentaene-10,12-diol.
What is the SMILES notation for 11-butyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9,12-pentaene-10,12-diol?
The canonical SMILES for 11-butyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9,12-pentaene-10,12-diol is CCCCn1c(O)c2c(c1O)C1CCC2c2ccccc21.
What is the InChIKey of 11-butyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9,12-pentaene-10,12-diol?
The InChIKey is WRLWROUUOICHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-2-3-10-19-17(20)15-13-8-9-14(16(15)18(19)21)12-7-5-4-6-11(12)13/h4-7,13-14,20-21H,2-3,8-10H2,1H3.
What are the key properties of 11-butyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9,12-pentaene-10,12-diol?
11-butyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9,12-pentaene-10,12-diol has a molecular weight of 283.37 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-butyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9,12-pentaene-10,12-diol is sourced from PubChem (CID 91054382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).