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

C19H28N6O3 — CID 169420731

IUPACN-[(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
InChIInChI=1S/C19H28N6O3/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/h2,5-8,15,27H,3-4,9-14H2,1H3,(H,20,21)(H,23,26)/t15-,18-/m0/s1
InChIKeyBUZQXRKOXLNPNI-YJBOKZPZSA-N
MW388.47 g/mol
LogP0.30
Rot. Bonds5

About 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

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 169420731) has the molecular formula C19H28N6O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is 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 NameN-[(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 CID169420731
Molecular FormulaC19H28N6O3
Molecular Weight388.47 g/mol
Exact Mass388.22
IUPAC NameN-[(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
InChIInChI=1S/C19H28N6O3/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/h2,5-8,15,27H,3-4,9-14H2,1H3,(H,20,21)(H,23,26)/t15-,18-/m0/s1
InChIKeyBUZQXRKOXLNPNI-YJBOKZPZSA-N
XLogP0.30
TPSA108.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
N-[(3S,4S)-9-[(1-ethylpyrazol-3-yl)methyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]-1H-pyrrole-2-carboxamide;formic acid
CID 171708789
N-[(3S,4S)-9-[(5-cyano-1H-pyrrol-3-yl)methyl]-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]furan-3-carboxamide
CID 169411648
N-[(3R,4S)-3-hydroxy-3-methyl-9-(2-pyrazol-1-ylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 110125008
N-[(4S)-9-(1H-imidazol-2-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-methylacetamide
CID 124991686
N-[(3S,4S)-9-(1,3-benzothiazol-2-ylmethyl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetamide
CID 169420088
formic acid;N-[(3S,4S)-4-hydroxy-4-methyl-9-[2-(4-oxo-1-pyridinyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]propanamide
CID 166598198
N-[(4S,5S)-5-hydroxy-1-(1H-imidazol-2-ylmethyl)azepan-4-yl]acetamide
CID 110126858
(3S,4S)-4-methyl-9-[(2-phenylpyrazol-3-yl)methyl]-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 164691544
N-[(3S,4S)-4-hydroxy-9-(2-indazol-1-ylacetyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetamide
CID 165419782
formic acid;N-[(3S,4S)-4-hydroxy-4-methyl-9-(3,3,3-trifluoropropyl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]benzamide
CID 171711278
3-[(3-chlorophenyl)methyl]-8-(1H-imidazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 175656729

Frequently Asked Questions

What is the IUPAC name of 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 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 169420731) is 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 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 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.
What is the InChIKey of 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 BUZQXRKOXLNPNI-YJBOKZPZSA-N. The full InChI is InChI=1S/C19H28N6O3/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/h2,5-8,15,27H,3-4,9-14H2,1H3,(H,20,21)(H,23,26)/t15-,18-/m0/s1.
What are the key properties of 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?
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 388.47 g/mol, XLogP of 0.30, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 169420731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).