9-[(E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-enyl]-1,4,9-triazaspiro[5.5]undecan-5-one

C18H24ClN3O2 — CID 56741716

IUPAC9-[(E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-enyl]-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESC/C(=C\c1cc(Cl)ccc1O)CN1CCC2(CC1)NCCNC2=O
InChIInChI=1S/C18H24ClN3O2/c1-13(10-14-11-15(19)2-3-16(14)23)12-22-8-4-18(5-9-22)17(24)20-6-7-21-18/h2-3,10-11,21,23H,4-9,12H2,1H3,(H,20,24)/b13-10+
InChIKeyHSSRWUFIZRJTTE-JLHYYAGUSA-N
MW349.86 g/mol
LogP2.00
Rot. Bonds3

About 9-[(E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-enyl]-1,4,9-triazaspiro[5.5]undecan-5-one

9-[(E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-enyl]-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 56741716) has the molecular formula C18H24ClN3O2 and a molecular weight of 349.86 g/mol. Its IUPAC name is 9-[(E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-enyl]-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name9-[(E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-enyl]-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID56741716
Molecular FormulaC18H24ClN3O2
Molecular Weight349.86 g/mol
Exact Mass349.16
IUPAC Name9-[(E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-enyl]-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESC/C(=C\c1cc(Cl)ccc1O)CN1CCC2(CC1)NCCNC2=O
InChIInChI=1S/C18H24ClN3O2/c1-13(10-14-11-15(19)2-3-16(14)23)12-22-8-4-18(5-9-22)17(24)20-6-7-21-18/h2-3,10-11,21,23H,4-9,12H2,1H3,(H,20,24)/b13-10+
InChIKeyHSSRWUFIZRJTTE-JLHYYAGUSA-N
XLogP2.00
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[(E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-enyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 9-[(E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-enyl]-1,4,9-triazaspiro[5.5]undecan-5-one (CID 56741716) is 9-[(E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-enyl]-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 9-[(E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-enyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 9-[(E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-enyl]-1,4,9-triazaspiro[5.5]undecan-5-one is C/C(=C\c1cc(Cl)ccc1O)CN1CCC2(CC1)NCCNC2=O.
What is the InChIKey of 9-[(E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-enyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is HSSRWUFIZRJTTE-JLHYYAGUSA-N. The full InChI is InChI=1S/C18H24ClN3O2/c1-13(10-14-11-15(19)2-3-16(14)23)12-22-8-4-18(5-9-22)17(24)20-6-7-21-18/h2-3,10-11,21,23H,4-9,12H2,1H3,(H,20,24)/b13-10+.
What are the key properties of 9-[(E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-enyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
9-[(E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-enyl]-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 349.86 g/mol, XLogP of 2.00, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-enyl]-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 56741716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).