9-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one

C19H22ClN3O2 — CID 56758826

IUPAC9-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESO=C1NCCNC12CCN(Cc1ccc(-c3ccc(Cl)cc3)o1)CC2
InChIInChI=1S/C19H22ClN3O2/c20-15-3-1-14(2-4-15)17-6-5-16(25-17)13-23-11-7-19(8-12-23)18(24)21-9-10-22-19/h1-6,22H,7-13H2,(H,21,24)
InChIKeyCTDGEVVFPFVZJE-UHFFFAOYSA-N
MW359.86 g/mol
LogP2.65
Rot. Bonds3

About 9-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one

9-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 56758826) has the molecular formula C19H22ClN3O2 and a molecular weight of 359.86 g/mol. Its IUPAC name is 9-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name9-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID56758826
Molecular FormulaC19H22ClN3O2
Molecular Weight359.86 g/mol
Exact Mass359.14
IUPAC Name9-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESO=C1NCCNC12CCN(Cc1ccc(-c3ccc(Cl)cc3)o1)CC2
InChIInChI=1S/C19H22ClN3O2/c20-15-3-1-14(2-4-15)17-6-5-16(25-17)13-23-11-7-19(8-12-23)18(24)21-9-10-22-19/h1-6,22H,7-13H2,(H,21,24)
InChIKeyCTDGEVVFPFVZJE-UHFFFAOYSA-N
XLogP2.65
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 9-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one (CID 56758826) is 9-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 9-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 9-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one is O=C1NCCNC12CCN(Cc1ccc(-c3ccc(Cl)cc3)o1)CC2.
What is the InChIKey of 9-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is CTDGEVVFPFVZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O2/c20-15-3-1-14(2-4-15)17-6-5-16(25-17)13-23-11-7-19(8-12-23)18(24)21-9-10-22-19/h1-6,22H,7-13H2,(H,21,24).
What are the key properties of 9-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
9-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 359.86 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[5-(4-chlorophenyl)furan-2-yl]methyl]-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 56758826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).