(5S)-3-(2-phenylethyl)-7-(6-pyrazol-1-ylpyridine-3-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

C23H23N5O3 — CID 125004380

IUPAC(5S)-3-(2-phenylethyl)-7-(6-pyrazol-1-ylpyridine-3-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
SMILESO=C1O[C@]2(CCN(C(=O)c3ccc(-n4cccn4)nc3)C2)CN1CCc1ccccc1
InChIInChI=1S/C23H23N5O3/c29-21(19-7-8-20(24-15-19)28-12-4-11-25-28)26-14-10-23(16-26)17-27(22(30)31-23)13-9-18-5-2-1-3-6-18/h1-8,11-12,15H,9-10,13-14,16-17H2/t23-/m0/s1
InChIKeySYDBELOMPYCFNU-QHCPKHFHSA-N
MW417.47 g/mol
LogP2.55
Rot. Bonds5

About (5S)-3-(2-phenylethyl)-7-(6-pyrazol-1-ylpyridine-3-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

(5S)-3-(2-phenylethyl)-7-(6-pyrazol-1-ylpyridine-3-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one (PubChem CID 125004380) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is (5S)-3-(2-phenylethyl)-7-(6-pyrazol-1-ylpyridine-3-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name(5S)-3-(2-phenylethyl)-7-(6-pyrazol-1-ylpyridine-3-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
PubChem CID125004380
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name(5S)-3-(2-phenylethyl)-7-(6-pyrazol-1-ylpyridine-3-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
SMILESO=C1O[C@]2(CCN(C(=O)c3ccc(-n4cccn4)nc3)C2)CN1CCc1ccccc1
InChIInChI=1S/C23H23N5O3/c29-21(19-7-8-20(24-15-19)28-12-4-11-25-28)26-14-10-23(16-26)17-27(22(30)31-23)13-9-18-5-2-1-3-6-18/h1-8,11-12,15H,9-10,13-14,16-17H2/t23-/m0/s1
InChIKeySYDBELOMPYCFNU-QHCPKHFHSA-N
XLogP2.55
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-(6-methylpyridine-3-carbonyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70729484
8-(6-aminopyridine-3-carbonyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70726064
1-methyl-N-[3-[2-oxo-3-(2-phenylethyl)-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl]phenyl]pyrazole-4-carboxamide
CID 110151763
(4,4-difluoropiperidin-1-yl)-(6-pyrazol-1-yl-3-pyridinyl)methanone
CID 110090789
8-(2-hydroxybenzoyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70717698
[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(6-pyrazol-1-yl-3-pyridinyl)methanone
CID 125003277
8-(5-methyl-1H-imidazole-4-carbonyl)-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70709591
3-[2-oxo-2-[2-oxo-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]ethyl]imidazolidine-2,4-dione
CID 70746629
(5S)-7-(4-benzyloxane-4-carbonyl)-3-(2-phenylethyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 125008158
9-methyl-2-[3-(2-phenylethyl)imidazo[4,5-b]pyridine-6-carbonyl]-6-oxa-2,9-diazaspiro[4.5]decan-8-one
CID 176504094
3-(2-phenylethyl)-8-[(2S)-pyrrolidine-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70730575
(6S)-10-[6-(1-methylpyrazol-4-yl)pyridine-3-carbonyl]-4-(2-phenylethyl)-1-oxa-4,10-diazaspiro[5.6]dodecan-3-one
CID 125007610

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(2-phenylethyl)-7-(6-pyrazol-1-ylpyridine-3-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The IUPAC name of (5S)-3-(2-phenylethyl)-7-(6-pyrazol-1-ylpyridine-3-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one (CID 125004380) is (5S)-3-(2-phenylethyl)-7-(6-pyrazol-1-ylpyridine-3-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one.
What is the SMILES notation for (5S)-3-(2-phenylethyl)-7-(6-pyrazol-1-ylpyridine-3-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The canonical SMILES for (5S)-3-(2-phenylethyl)-7-(6-pyrazol-1-ylpyridine-3-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one is O=C1O[C@]2(CCN(C(=O)c3ccc(-n4cccn4)nc3)C2)CN1CCc1ccccc1.
What is the InChIKey of (5S)-3-(2-phenylethyl)-7-(6-pyrazol-1-ylpyridine-3-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The InChIKey is SYDBELOMPYCFNU-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H23N5O3/c29-21(19-7-8-20(24-15-19)28-12-4-11-25-28)26-14-10-23(16-26)17-27(22(30)31-23)13-9-18-5-2-1-3-6-18/h1-8,11-12,15H,9-10,13-14,16-17H2/t23-/m0/s1.
What are the key properties of (5S)-3-(2-phenylethyl)-7-(6-pyrazol-1-ylpyridine-3-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
(5S)-3-(2-phenylethyl)-7-(6-pyrazol-1-ylpyridine-3-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one has a molecular weight of 417.47 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(2-phenylethyl)-7-(6-pyrazol-1-ylpyridine-3-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one is sourced from PubChem (CID 125004380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).