formic acid;3-[(4-hydroxypiperidin-1-yl)methyl]-8-(isoquinoline-4-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one

C25H31N3O6 — CID 172912174

IUPACformic acid;3-[(4-hydroxypiperidin-1-yl)methyl]-8-(isoquinoline-4-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESO=C(c1cncc2ccccc12)N1CCC2(CC1)CC(CN1CCC(O)CC1)OC2=O.O=CO
InChIInChI=1S/C24H29N3O4.CH2O2/c28-18-5-9-26(10-6-18)16-19-13-24(23(30)31-19)7-11-27(12-8-24)22(29)21-15-25-14-17-3-1-2-4-20(17)21;2-1-3/h1-4,14-15,18-19,28H,5-13,16H2;1H,(H,2,3)
InChIKeyBOHMCYLXBKNHCC-UHFFFAOYSA-N
MW469.54 g/mol
LogP1.93
Rot. Bonds3

About formic acid;3-[(4-hydroxypiperidin-1-yl)methyl]-8-(isoquinoline-4-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one

formic acid;3-[(4-hydroxypiperidin-1-yl)methyl]-8-(isoquinoline-4-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 172912174) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is formic acid;3-[(4-hydroxypiperidin-1-yl)methyl]-8-(isoquinoline-4-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Nameformic acid;3-[(4-hydroxypiperidin-1-yl)methyl]-8-(isoquinoline-4-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID172912174
Molecular FormulaC25H31N3O6
Molecular Weight469.54 g/mol
Exact Mass469.22
IUPAC Nameformic acid;3-[(4-hydroxypiperidin-1-yl)methyl]-8-(isoquinoline-4-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESO=C(c1cncc2ccccc12)N1CCC2(CC1)CC(CN1CCC(O)CC1)OC2=O.O=CO
InChIInChI=1S/C24H29N3O4.CH2O2/c28-18-5-9-26(10-6-18)16-19-13-24(23(30)31-19)7-11-27(12-8-24)22(29)21-15-25-14-17-3-1-2-4-20(17)21;2-1-3/h1-4,14-15,18-19,28H,5-13,16H2;1H,(H,2,3)
InChIKeyBOHMCYLXBKNHCC-UHFFFAOYSA-N
XLogP1.93
TPSA120.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;3-[(4-hydroxypiperidin-1-yl)methyl]-8-(isoquinoline-4-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of formic acid;3-[(4-hydroxypiperidin-1-yl)methyl]-8-(isoquinoline-4-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one (CID 172912174) is formic acid;3-[(4-hydroxypiperidin-1-yl)methyl]-8-(isoquinoline-4-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for formic acid;3-[(4-hydroxypiperidin-1-yl)methyl]-8-(isoquinoline-4-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for formic acid;3-[(4-hydroxypiperidin-1-yl)methyl]-8-(isoquinoline-4-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one is O=C(c1cncc2ccccc12)N1CCC2(CC1)CC(CN1CCC(O)CC1)OC2=O.O=CO.
What is the InChIKey of formic acid;3-[(4-hydroxypiperidin-1-yl)methyl]-8-(isoquinoline-4-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is BOHMCYLXBKNHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4.CH2O2/c28-18-5-9-26(10-6-18)16-19-13-24(23(30)31-19)7-11-27(12-8-24)22(29)21-15-25-14-17-3-1-2-4-20(17)21;2-1-3/h1-4,14-15,18-19,28H,5-13,16H2;1H,(H,2,3).
What are the key properties of formic acid;3-[(4-hydroxypiperidin-1-yl)methyl]-8-(isoquinoline-4-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
formic acid;3-[(4-hydroxypiperidin-1-yl)methyl]-8-(isoquinoline-4-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 469.54 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;3-[(4-hydroxypiperidin-1-yl)methyl]-8-(isoquinoline-4-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 172912174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).