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

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 Name	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
Molecular Formula	C22H31N5O5
Molecular Weight	445.52 g/mol
Exact Mass	445.23
IUPAC Name	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
SMILES	C[C@@]1(NC(=O)c2cccnc2)CC2(CCN(CCn3cccn3)CC2)OC[C@H]1O.O=CO
InChI	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
InChIKey	RJDQEGNBENZPRN-OVAHNPOGSA-N
XLogP	0.78
TPSA	129.81 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

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).