3-[3-(4-hydroxy-2,9-diazaspiro[5.5]undecane-2-carbonyl)phenyl]chromen-2-one

C25H26N2O4 — CID 171909101

IUPAC3-[3-(4-hydroxy-2,9-diazaspiro[5.5]undecane-2-carbonyl)phenyl]chromen-2-one
SMILESO=C(c1cccc(-c2cc3ccccc3oc2=O)c1)N1CC(O)CC2(CCNCC2)C1
InChIInChI=1S/C25H26N2O4/c28-20-14-25(8-10-26-11-9-25)16-27(15-20)23(29)19-6-3-5-17(12-19)21-13-18-4-1-2-7-22(18)31-24(21)30/h1-7,12-13,20,26,28H,8-11,14-16H2
InChIKeyRSIAXPDHEYPPJZ-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.04
Rot. Bonds2

About 3-[3-(4-hydroxy-2,9-diazaspiro[5.5]undecane-2-carbonyl)phenyl]chromen-2-one

3-[3-(4-hydroxy-2,9-diazaspiro[5.5]undecane-2-carbonyl)phenyl]chromen-2-one (PubChem CID 171909101) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is 3-[3-(4-hydroxy-2,9-diazaspiro[5.5]undecane-2-carbonyl)phenyl]chromen-2-one.

Molecular Properties

Compound Name3-[3-(4-hydroxy-2,9-diazaspiro[5.5]undecane-2-carbonyl)phenyl]chromen-2-one
PubChem CID171909101
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name3-[3-(4-hydroxy-2,9-diazaspiro[5.5]undecane-2-carbonyl)phenyl]chromen-2-one
SMILESO=C(c1cccc(-c2cc3ccccc3oc2=O)c1)N1CC(O)CC2(CCNCC2)C1
InChIInChI=1S/C25H26N2O4/c28-20-14-25(8-10-26-11-9-25)16-27(15-20)23(29)19-6-3-5-17(12-19)21-13-18-4-1-2-7-22(18)31-24(21)30/h1-7,12-13,20,26,28H,8-11,14-16H2
InChIKeyRSIAXPDHEYPPJZ-UHFFFAOYSA-N
XLogP3.04
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-hydroxy-2,9-diazaspiro[5.5]undecane-2-carbonyl)phenyl]chromen-2-one?
The IUPAC name of 3-[3-(4-hydroxy-2,9-diazaspiro[5.5]undecane-2-carbonyl)phenyl]chromen-2-one (CID 171909101) is 3-[3-(4-hydroxy-2,9-diazaspiro[5.5]undecane-2-carbonyl)phenyl]chromen-2-one.
What is the SMILES notation for 3-[3-(4-hydroxy-2,9-diazaspiro[5.5]undecane-2-carbonyl)phenyl]chromen-2-one?
The canonical SMILES for 3-[3-(4-hydroxy-2,9-diazaspiro[5.5]undecane-2-carbonyl)phenyl]chromen-2-one is O=C(c1cccc(-c2cc3ccccc3oc2=O)c1)N1CC(O)CC2(CCNCC2)C1.
What is the InChIKey of 3-[3-(4-hydroxy-2,9-diazaspiro[5.5]undecane-2-carbonyl)phenyl]chromen-2-one?
The InChIKey is RSIAXPDHEYPPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c28-20-14-25(8-10-26-11-9-25)16-27(15-20)23(29)19-6-3-5-17(12-19)21-13-18-4-1-2-7-22(18)31-24(21)30/h1-7,12-13,20,26,28H,8-11,14-16H2.
What are the key properties of 3-[3-(4-hydroxy-2,9-diazaspiro[5.5]undecane-2-carbonyl)phenyl]chromen-2-one?
3-[3-(4-hydroxy-2,9-diazaspiro[5.5]undecane-2-carbonyl)phenyl]chromen-2-one has a molecular weight of 418.49 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-hydroxy-2,9-diazaspiro[5.5]undecane-2-carbonyl)phenyl]chromen-2-one is sourced from PubChem (CID 171909101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).