formic acid;N-[(3S,4S)-4-hydroxy-9-(1H-imidazol-2-ylmethyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-2-pyrazol-1-ylacetamide

C20H30N6O5 — CID 171710922

IUPACformic acid;N-[(3S,4S)-4-hydroxy-9-(1H-imidazol-2-ylmethyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-2-pyrazol-1-ylacetamide
SMILESC[C@]1(O)CC2(CCN(Cc3ncc[nH]3)CC2)OC[C@@H]1NC(=O)Cn1cccn1.O=CO
InChIInChI=1S/C19H28N6O3.CH2O2/c1-18(27)14-19(3-9-24(10-4-19)11-16-20-6-7-21-16)28-13-15(18)23-17(26)12-25-8-2-5-22-25;2-1-3/h2,5-8,15,27H,3-4,9-14H2,1H3,(H,20,21)(H,23,26);1H,(H,2,3)/t15-,18-;/m0./s1
InChIKeyZJRGSKCFWKJMBT-NKGQWRHHSA-N
MW434.50 g/mol
LogP-0.00
Rot. Bonds5

About formic acid;N-[(3S,4S)-4-hydroxy-9-(1H-imidazol-2-ylmethyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-2-pyrazol-1-ylacetamide

formic acid;N-[(3S,4S)-4-hydroxy-9-(1H-imidazol-2-ylmethyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-2-pyrazol-1-ylacetamide (PubChem CID 171710922) has the molecular formula C20H30N6O5 and a molecular weight of 434.50 g/mol. Its IUPAC name is formic acid;N-[(3S,4S)-4-hydroxy-9-(1H-imidazol-2-ylmethyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-2-pyrazol-1-ylacetamide.

Molecular Properties

Compound Nameformic acid;N-[(3S,4S)-4-hydroxy-9-(1H-imidazol-2-ylmethyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-2-pyrazol-1-ylacetamide
PubChem CID171710922
Molecular FormulaC20H30N6O5
Molecular Weight434.50 g/mol
Exact Mass434.23
IUPAC Nameformic acid;N-[(3S,4S)-4-hydroxy-9-(1H-imidazol-2-ylmethyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-2-pyrazol-1-ylacetamide
SMILESC[C@]1(O)CC2(CCN(Cc3ncc[nH]3)CC2)OC[C@@H]1NC(=O)Cn1cccn1.O=CO
InChIInChI=1S/C19H28N6O3.CH2O2/c1-18(27)14-19(3-9-24(10-4-19)11-16-20-6-7-21-16)28-13-15(18)23-17(26)12-25-8-2-5-22-25;2-1-3/h2,5-8,15,27H,3-4,9-14H2,1H3,(H,20,21)(H,23,26);1H,(H,2,3)/t15-,18-;/m0./s1
InChIKeyZJRGSKCFWKJMBT-NKGQWRHHSA-N
XLogP-0.00
TPSA145.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 5-0.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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;N-[(3S,4S)-4-hydroxy-9-(1H-imidazol-2-ylmethyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-2-pyrazol-1-ylacetamide?
The IUPAC name of formic acid;N-[(3S,4S)-4-hydroxy-9-(1H-imidazol-2-ylmethyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-2-pyrazol-1-ylacetamide (CID 171710922) is formic acid;N-[(3S,4S)-4-hydroxy-9-(1H-imidazol-2-ylmethyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-2-pyrazol-1-ylacetamide.
What is the SMILES notation for formic acid;N-[(3S,4S)-4-hydroxy-9-(1H-imidazol-2-ylmethyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-2-pyrazol-1-ylacetamide?
The canonical SMILES for formic acid;N-[(3S,4S)-4-hydroxy-9-(1H-imidazol-2-ylmethyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-2-pyrazol-1-ylacetamide is C[C@]1(O)CC2(CCN(Cc3ncc[nH]3)CC2)OC[C@@H]1NC(=O)Cn1cccn1.O=CO.
What is the InChIKey of formic acid;N-[(3S,4S)-4-hydroxy-9-(1H-imidazol-2-ylmethyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-2-pyrazol-1-ylacetamide?
The InChIKey is ZJRGSKCFWKJMBT-NKGQWRHHSA-N. The full InChI is InChI=1S/C19H28N6O3.CH2O2/c1-18(27)14-19(3-9-24(10-4-19)11-16-20-6-7-21-16)28-13-15(18)23-17(26)12-25-8-2-5-22-25;2-1-3/h2,5-8,15,27H,3-4,9-14H2,1H3,(H,20,21)(H,23,26);1H,(H,2,3)/t15-,18-;/m0./s1.
What are the key properties of formic acid;N-[(3S,4S)-4-hydroxy-9-(1H-imidazol-2-ylmethyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-2-pyrazol-1-ylacetamide?
formic acid;N-[(3S,4S)-4-hydroxy-9-(1H-imidazol-2-ylmethyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-2-pyrazol-1-ylacetamide has a molecular weight of 434.50 g/mol, XLogP of -0.00, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N-[(3S,4S)-4-hydroxy-9-(1H-imidazol-2-ylmethyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-2-pyrazol-1-ylacetamide is sourced from PubChem (CID 171710922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).