[(2S,4S)-4-(ethylamino)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methylpyrazol-3-yl)methanone

C22H30N4O2 — CID 110136156

IUPAC[(2S,4S)-4-(ethylamino)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCCN[C@H]1C[C@@H](c2ccccc2)OC2(CCN(C(=O)c3ccnn3C)CC2)C1
InChIInChI=1S/C22H30N4O2/c1-3-23-18-15-20(17-7-5-4-6-8-17)28-22(16-18)10-13-26(14-11-22)21(27)19-9-12-24-25(19)2/h4-9,12,18,20,23H,3,10-11,13-16H2,1-2H3/t18-,20-/m0/s1
InChIKeyJQGIFWKVSASDNJ-ICSRJNTNSA-N
MW382.51 g/mol
LogP2.92
Rot. Bonds4

About [(2S,4S)-4-(ethylamino)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methylpyrazol-3-yl)methanone

[(2S,4S)-4-(ethylamino)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methylpyrazol-3-yl)methanone (PubChem CID 110136156) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is [(2S,4S)-4-(ethylamino)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(2S,4S)-4-(ethylamino)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methylpyrazol-3-yl)methanone
PubChem CID110136156
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name[(2S,4S)-4-(ethylamino)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCCN[C@H]1C[C@@H](c2ccccc2)OC2(CCN(C(=O)c3ccnn3C)CC2)C1
InChIInChI=1S/C22H30N4O2/c1-3-23-18-15-20(17-7-5-4-6-8-17)28-22(16-18)10-13-26(14-11-22)21(27)19-9-12-24-25(19)2/h4-9,12,18,20,23H,3,10-11,13-16H2,1-2H3/t18-,20-/m0/s1
InChIKeyJQGIFWKVSASDNJ-ICSRJNTNSA-N
XLogP2.92
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 154824012
[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-2-ylmethanone
CID 154566554
(4-chloro-1-methylpyrazol-3-yl)-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 155917874
[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone
CID 154820100
(4-hydroxy-1-methylpiperidin-4-yl)-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 154821214
1-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 154816564
1-(2-methylpyrazole-3-carbonyl)-4-propylpiperidine-4-carboxylic acid
CID 63125678
(2-methylpyrazol-3-yl)-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone
CID 97477782
N-[(2S,4S)-9-acetyl-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-ethylacetamide
CID 110136138
(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[2-(propan-2-ylamino)-3-pyridinyl]methanone
CID 71665898
1-(2-methylpyrazole-3-carbonyl)-4-phenylpiperidine-4-carbonitrile
CID 74239752
1-[2-[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]pyrimidin-2-one
CID 154816484

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-(ethylamino)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methylpyrazol-3-yl)methanone?
The IUPAC name of [(2S,4S)-4-(ethylamino)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methylpyrazol-3-yl)methanone (CID 110136156) is [(2S,4S)-4-(ethylamino)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [(2S,4S)-4-(ethylamino)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methylpyrazol-3-yl)methanone?
The canonical SMILES for [(2S,4S)-4-(ethylamino)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methylpyrazol-3-yl)methanone is CCN[C@H]1C[C@@H](c2ccccc2)OC2(CCN(C(=O)c3ccnn3C)CC2)C1.
What is the InChIKey of [(2S,4S)-4-(ethylamino)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methylpyrazol-3-yl)methanone?
The InChIKey is JQGIFWKVSASDNJ-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-3-23-18-15-20(17-7-5-4-6-8-17)28-22(16-18)10-13-26(14-11-22)21(27)19-9-12-24-25(19)2/h4-9,12,18,20,23H,3,10-11,13-16H2,1-2H3/t18-,20-/m0/s1.
What are the key properties of [(2S,4S)-4-(ethylamino)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methylpyrazol-3-yl)methanone?
[(2S,4S)-4-(ethylamino)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methylpyrazol-3-yl)methanone has a molecular weight of 382.51 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-(ethylamino)-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 110136156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).