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

C17H26N4O4 — CID 110125008

IUPACN-[(3R,4S)-3-hydroxy-3-methyl-9-(2-pyrazol-1-ylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
SMILESCC(=O)N[C@H]1CC2(CCN(C(=O)Cn3cccn3)CC2)OC[C@]1(C)O
InChIInChI=1S/C17H26N4O4/c1-13(22)19-14-10-17(25-12-16(14,2)24)4-8-20(9-5-17)15(23)11-21-7-3-6-18-21/h3,6-7,14,24H,4-5,8-12H2,1-2H3,(H,19,22)/t14-,16-/m0/s1
InChIKeyLYVKHFZSEJNGBO-HOCLYGCPSA-N
MW350.42 g/mol
LogP-0.08
Rot. Bonds3

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

N-[(3R,4S)-3-hydroxy-3-methyl-9-(2-pyrazol-1-ylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide (PubChem CID 110125008) has the molecular formula C17H26N4O4 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-[(3R,4S)-3-hydroxy-3-methyl-9-(2-pyrazol-1-ylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,4S)-3-hydroxy-3-methyl-9-(2-pyrazol-1-ylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
PubChem CID110125008
Molecular FormulaC17H26N4O4
Molecular Weight350.42 g/mol
Exact Mass350.20
IUPAC NameN-[(3R,4S)-3-hydroxy-3-methyl-9-(2-pyrazol-1-ylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
SMILESCC(=O)N[C@H]1CC2(CCN(C(=O)Cn3cccn3)CC2)OC[C@]1(C)O
InChIInChI=1S/C17H26N4O4/c1-13(22)19-14-10-17(25-12-16(14,2)24)4-8-20(9-5-17)15(23)11-21-7-3-6-18-21/h3,6-7,14,24H,4-5,8-12H2,1-2H3,(H,19,22)/t14-,16-/m0/s1
InChIKeyLYVKHFZSEJNGBO-HOCLYGCPSA-N
XLogP-0.08
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3-hydroxy-3-methyl-9-(2-pyrazol-1-ylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide?
The IUPAC name of N-[(3R,4S)-3-hydroxy-3-methyl-9-(2-pyrazol-1-ylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide (CID 110125008) is N-[(3R,4S)-3-hydroxy-3-methyl-9-(2-pyrazol-1-ylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide.
What is the SMILES notation for N-[(3R,4S)-3-hydroxy-3-methyl-9-(2-pyrazol-1-ylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide?
The canonical SMILES for N-[(3R,4S)-3-hydroxy-3-methyl-9-(2-pyrazol-1-ylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide is CC(=O)N[C@H]1CC2(CCN(C(=O)Cn3cccn3)CC2)OC[C@]1(C)O.
What is the InChIKey of N-[(3R,4S)-3-hydroxy-3-methyl-9-(2-pyrazol-1-ylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide?
The InChIKey is LYVKHFZSEJNGBO-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H26N4O4/c1-13(22)19-14-10-17(25-12-16(14,2)24)4-8-20(9-5-17)15(23)11-21-7-3-6-18-21/h3,6-7,14,24H,4-5,8-12H2,1-2H3,(H,19,22)/t14-,16-/m0/s1.
What are the key properties of N-[(3R,4S)-3-hydroxy-3-methyl-9-(2-pyrazol-1-ylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide?
N-[(3R,4S)-3-hydroxy-3-methyl-9-(2-pyrazol-1-ylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide has a molecular weight of 350.42 g/mol, XLogP of -0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-hydroxy-3-methyl-9-(2-pyrazol-1-ylacetyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide is sourced from PubChem (CID 110125008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).