N-[(3S,4S)-4-hydroxy-9-(2-indazol-1-ylacetyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetamide

C21H28N4O4 — CID 165419782

IUPACN-[(3S,4S)-4-hydroxy-9-(2-indazol-1-ylacetyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetamide
SMILESCC(=O)N[C@H]1COC2(CCN(C(=O)Cn3ncc4ccccc43)CC2)C[C@]1(C)O
InChIInChI=1S/C21H28N4O4/c1-15(26)23-18-13-29-21(14-20(18,2)28)7-9-24(10-8-21)19(27)12-25-17-6-4-3-5-16(17)11-22-25/h3-6,11,18,28H,7-10,12-14H2,1-2H3,(H,23,26)/t18-,20-/m0/s1
InChIKeyGGURQOMNKZPRJT-ICSRJNTNSA-N
MW400.48 g/mol
LogP1.07
Rot. Bonds3

About N-[(3S,4S)-4-hydroxy-9-(2-indazol-1-ylacetyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetamide

N-[(3S,4S)-4-hydroxy-9-(2-indazol-1-ylacetyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetamide (PubChem CID 165419782) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is N-[(3S,4S)-4-hydroxy-9-(2-indazol-1-ylacetyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-hydroxy-9-(2-indazol-1-ylacetyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetamide
PubChem CID165419782
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC NameN-[(3S,4S)-4-hydroxy-9-(2-indazol-1-ylacetyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetamide
SMILESCC(=O)N[C@H]1COC2(CCN(C(=O)Cn3ncc4ccccc43)CC2)C[C@]1(C)O
InChIInChI=1S/C21H28N4O4/c1-15(26)23-18-13-29-21(14-20(18,2)28)7-9-24(10-8-21)19(27)12-25-17-6-4-3-5-16(17)11-22-25/h3-6,11,18,28H,7-10,12-14H2,1-2H3,(H,23,26)/t18-,20-/m0/s1
InChIKeyGGURQOMNKZPRJT-ICSRJNTNSA-N
XLogP1.07
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-indazol-1-yl-N-[(3S)-1-oxaspiro[4.5]decan-3-yl]acetamide
CID 124752869
1-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-indazol-1-ylethanone
CID 97216054
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
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-indazol-1-ylethanone
CID 111562018
N-[(3R,4S)-3-hydroxy-3-methyl-9-(2-pyrazol-1-ylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 110125008
9-(2-indazol-1-ylacetyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 86285630
2-indazol-1-yl-1-[4-[(1R)-1-morpholin-4-ylethyl]piperidin-1-yl]ethanone
CID 99938258
N-[(3S,4S)-4-hydroxy-4-methyl-9-(pyridazine-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-3-yl]cyclobutanecarboxamide
CID 165426143
1-(2-indazol-1-ylacetyl)piperidine-3-carboxylic acid
CID 102553180
1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(2-fluorophenyl)ethanone
CID 163305287
(2R,5S)-5-[1-(2-indazol-1-ylacetyl)piperidin-4-yl]oxolane-2-carboxylic acid
CID 154789058

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-hydroxy-9-(2-indazol-1-ylacetyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetamide?
The IUPAC name of N-[(3S,4S)-4-hydroxy-9-(2-indazol-1-ylacetyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetamide (CID 165419782) is N-[(3S,4S)-4-hydroxy-9-(2-indazol-1-ylacetyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetamide.
What is the SMILES notation for N-[(3S,4S)-4-hydroxy-9-(2-indazol-1-ylacetyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetamide?
The canonical SMILES for N-[(3S,4S)-4-hydroxy-9-(2-indazol-1-ylacetyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetamide is CC(=O)N[C@H]1COC2(CCN(C(=O)Cn3ncc4ccccc43)CC2)C[C@]1(C)O.
What is the InChIKey of N-[(3S,4S)-4-hydroxy-9-(2-indazol-1-ylacetyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetamide?
The InChIKey is GGURQOMNKZPRJT-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-15(26)23-18-13-29-21(14-20(18,2)28)7-9-24(10-8-21)19(27)12-25-17-6-4-3-5-16(17)11-22-25/h3-6,11,18,28H,7-10,12-14H2,1-2H3,(H,23,26)/t18-,20-/m0/s1.
What are the key properties of N-[(3S,4S)-4-hydroxy-9-(2-indazol-1-ylacetyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetamide?
N-[(3S,4S)-4-hydroxy-9-(2-indazol-1-ylacetyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetamide has a molecular weight of 400.48 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-hydroxy-9-(2-indazol-1-ylacetyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-3-yl]acetamide is sourced from PubChem (CID 165419782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).