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Formic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-(2-pyrazol-1-ylethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-3-carboxamide

C22H31N5O5 — CID 171712900

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACformic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-(2-pyrazol-1-ylethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-3-carboxamide
SMILESC[C@@]1(NC(=O)c2cccnc2)CC2(CCN(CCn3cccn3)CC2)OC[C@H]1O.O=CO
InChIInChI=1S/C21H29N5O3.CH2O2/c1-20(24-19(28)17-4-2-7-22-14-17)16-21(29-15-18(20)27)5-10-25(11-6-21)12-13-26-9-3-8-23-26;2-1-3/h2-4,7-9,14,18,27H,5-6,10-13,15-16H2,1H3,(H,24,28);1H,(H,2,3)/t18-,20-;/m1./s1
InChIKeyRJDQEGNBENZPRN-OVAHNPOGSA-N
MW445.52 g/mol
LogP0.78
Rot. Bonds5

About Formic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-(2-pyrazol-1-ylethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-3-carboxamide

Formic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-(2-pyrazol-1-ylethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-3-carboxamide (PubChem CID 171712900) has the molecular formula C22H31N5O5 and a molecular weight of 445.52 g/mol. Its IUPAC name is formic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-(2-pyrazol-1-ylethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameFormic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-(2-pyrazol-1-ylethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-3-carboxamide
PubChem CID171712900
Molecular FormulaC22H31N5O5
Molecular Weight445.52 g/mol
Exact Mass445.23
IUPAC Nameformic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-(2-pyrazol-1-ylethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-3-carboxamide
SMILESC[C@@]1(NC(=O)c2cccnc2)CC2(CCN(CCn3cccn3)CC2)OC[C@H]1O.O=CO
InChIInChI=1S/C21H29N5O3.CH2O2/c1-20(24-19(28)17-4-2-7-22-14-17)16-21(29-15-18(20)27)5-10-25(11-6-21)12-13-26-9-3-8-23-26;2-1-3/h2-4,7-9,14,18,27H,5-6,10-13,15-16H2,1H3,(H,24,28);1H,(H,2,3)/t18-,20-;/m1./s1
InChIKeyRJDQEGNBENZPRN-OVAHNPOGSA-N
XLogP0.78
TPSA129.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze Formic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-(2-pyrazol-1-ylethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of Formic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-(2-pyrazol-1-ylethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-3-carboxamide?
The IUPAC name of Formic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-(2-pyrazol-1-ylethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-3-carboxamide (CID 171712900) is formic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-(2-pyrazol-1-ylethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-3-carboxamide.
What is the SMILES notation for Formic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-(2-pyrazol-1-ylethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-3-carboxamide?
The canonical SMILES for Formic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-(2-pyrazol-1-ylethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-3-carboxamide is C[C@@]1(NC(=O)c2cccnc2)CC2(CCN(CCn3cccn3)CC2)OC[C@H]1O.O=CO.
What is the InChIKey of Formic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-(2-pyrazol-1-ylethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-3-carboxamide?
The InChIKey is RJDQEGNBENZPRN-OVAHNPOGSA-N. The full InChI is InChI=1S/C21H29N5O3.CH2O2/c1-20(24-19(28)17-4-2-7-22-14-17)16-21(29-15-18(20)27)5-10-25(11-6-21)12-13-26-9-3-8-23-26;2-1-3/h2-4,7-9,14,18,27H,5-6,10-13,15-16H2,1H3,(H,24,28);1H,(H,2,3)/t18-,20-;/m1./s1.
What are the key properties of Formic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-(2-pyrazol-1-ylethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-3-carboxamide?
Formic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-(2-pyrazol-1-ylethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-3-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Formic acid;N-[(3S,4R)-3-hydroxy-4-methyl-9-(2-pyrazol-1-ylethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 171712900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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