formic acid;6-[4-(3-phenylprop-2-enyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyridin-2-one

C25H31N3O7 — CID 171149698

IUPACformic acid;6-[4-(3-phenylprop-2-enyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyridin-2-one
SMILESO=C(c1cccc(=O)[nH]1)N1CCC2(CC1)CN(CC=Cc1ccccc1)CCO2.O=CO.O=CO
InChIInChI=1S/C23H27N3O3.2CH2O2/c27-21-10-4-9-20(24-21)22(28)26-14-11-23(12-15-26)18-25(16-17-29-23)13-5-8-19-6-2-1-3-7-19;2*2-1-3/h1-10H,11-18H2,(H,24,27);2*1H,(H,2,3)
InChIKeySCBIVHTZLZHQBX-UHFFFAOYSA-N
MW485.54 g/mol
LogP1.80
Rot. Bonds4

About formic acid;6-[4-(3-phenylprop-2-enyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyridin-2-one

formic acid;6-[4-(3-phenylprop-2-enyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyridin-2-one (PubChem CID 171149698) has the molecular formula C25H31N3O7 and a molecular weight of 485.54 g/mol. Its IUPAC name is formic acid;6-[4-(3-phenylprop-2-enyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Nameformic acid;6-[4-(3-phenylprop-2-enyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyridin-2-one
PubChem CID171149698
Molecular FormulaC25H31N3O7
Molecular Weight485.54 g/mol
Exact Mass485.22
IUPAC Nameformic acid;6-[4-(3-phenylprop-2-enyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyridin-2-one
SMILESO=C(c1cccc(=O)[nH]1)N1CCC2(CC1)CN(CC=Cc1ccccc1)CCO2.O=CO.O=CO
InChIInChI=1S/C23H27N3O3.2CH2O2/c27-21-10-4-9-20(24-21)22(28)26-14-11-23(12-15-26)18-25(16-17-29-23)13-5-8-19-6-2-1-3-7-19;2*2-1-3/h1-10H,11-18H2,(H,24,27);2*1H,(H,2,3)
InChIKeySCBIVHTZLZHQBX-UHFFFAOYSA-N
XLogP1.80
TPSA140.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

6-(morpholine-4-carbonyl)-1H-pyridin-2-one
CID 107261416
6-(2-methyl-2,8-diazaspiro[4.5]decane-8-carbonyl)-1H-pyridin-2-one
CID 50951821
10-(3-phenylprop-2-enyl)-3-pyrimidin-2-yl-7-oxa-3,10-diazaspiro[5.6]dodecan-11-one
CID 171148186
6-[(E)-3-phenylprop-2-enyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid
CID 146223900
8-(5-methyl-1,3-oxazole-4-carbonyl)-2-(3-phenylprop-2-enyl)-2,8-diazaspiro[4.5]decan-3-one
CID 91940825
3-methyl-1-(6-oxo-1H-pyridine-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 114040074
3-methyl-1-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylic acid
CID 55167121
[3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6103975
formic acid;[4-[(6-methyl-2-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-(5-methyl-2H-triazol-4-yl)methanone
CID 154911764
2-[(E)-3-phenylprop-2-enyl]-2-azaspiro[3.3]heptane
CID 130375967
1-[3-oxo-2-(3-phenylprop-2-enyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]cyclopropane-1-carboxamide
CID 91939946
2-(3-phenylprop-2-enyl)-8-(pyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
CID 91940770

Frequently Asked Questions

What is the IUPAC name of formic acid;6-[4-(3-phenylprop-2-enyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyridin-2-one?
The IUPAC name of formic acid;6-[4-(3-phenylprop-2-enyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyridin-2-one (CID 171149698) is formic acid;6-[4-(3-phenylprop-2-enyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyridin-2-one.
What is the SMILES notation for formic acid;6-[4-(3-phenylprop-2-enyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyridin-2-one?
The canonical SMILES for formic acid;6-[4-(3-phenylprop-2-enyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyridin-2-one is O=C(c1cccc(=O)[nH]1)N1CCC2(CC1)CN(CC=Cc1ccccc1)CCO2.O=CO.O=CO.
What is the InChIKey of formic acid;6-[4-(3-phenylprop-2-enyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyridin-2-one?
The InChIKey is SCBIVHTZLZHQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3.2CH2O2/c27-21-10-4-9-20(24-21)22(28)26-14-11-23(12-15-26)18-25(16-17-29-23)13-5-8-19-6-2-1-3-7-19;2*2-1-3/h1-10H,11-18H2,(H,24,27);2*1H,(H,2,3).
What are the key properties of formic acid;6-[4-(3-phenylprop-2-enyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyridin-2-one?
formic acid;6-[4-(3-phenylprop-2-enyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyridin-2-one has a molecular weight of 485.54 g/mol, XLogP of 1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;6-[4-(3-phenylprop-2-enyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 171149698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).