(1'S,2S,4'R,5'S)-5'-(4-hydroxypiperidine-1-carbonyl)-7-methoxyspiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one

C22H28N2O5 — CID 124804861

IUPAC(1'S,2S,4'R,5'S)-5'-(4-hydroxypiperidine-1-carbonyl)-7-methoxyspiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
SMILESCOc1ccc2c(c1)O[C@]1(C[C@H]3CC[C@H]1C[C@@H]3C(=O)N1CCC(O)CC1)NC2=O
InChIInChI=1S/C22H28N2O5/c1-28-16-4-5-17-19(11-16)29-22(23-20(17)26)12-13-2-3-14(22)10-18(13)21(27)24-8-6-15(25)7-9-24/h4-5,11,13-15,18,25H,2-3,6-10,12H2,1H3,(H,23,26)/t13-,14+,18+,22+/m1/s1
InChIKeyXHZWNDLHALLHMX-PREVHVLTSA-N
MW400.48 g/mol
LogP1.93
Rot. Bonds2

About (1'S,2S,4'R,5'S)-5'-(4-hydroxypiperidine-1-carbonyl)-7-methoxyspiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one

(1'S,2S,4'R,5'S)-5'-(4-hydroxypiperidine-1-carbonyl)-7-methoxyspiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one (PubChem CID 124804861) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is (1'S,2S,4'R,5'S)-5'-(4-hydroxypiperidine-1-carbonyl)-7-methoxyspiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one.

Molecular Properties

Compound Name(1'S,2S,4'R,5'S)-5'-(4-hydroxypiperidine-1-carbonyl)-7-methoxyspiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
PubChem CID124804861
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name(1'S,2S,4'R,5'S)-5'-(4-hydroxypiperidine-1-carbonyl)-7-methoxyspiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
SMILESCOc1ccc2c(c1)O[C@]1(C[C@H]3CC[C@H]1C[C@@H]3C(=O)N1CCC(O)CC1)NC2=O
InChIInChI=1S/C22H28N2O5/c1-28-16-4-5-17-19(11-16)29-22(23-20(17)26)12-13-2-3-14(22)10-18(13)21(27)24-8-6-15(25)7-9-24/h4-5,11,13-15,18,25H,2-3,6-10,12H2,1H3,(H,23,26)/t13-,14+,18+,22+/m1/s1
InChIKeyXHZWNDLHALLHMX-PREVHVLTSA-N
XLogP1.93
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1'S,2S,4'R,5'S)-5'-(4-hydroxypiperidine-1-carbonyl)-7-methoxyspiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one with MolForge

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Related Compounds

(1'S,2R,4'R,5'R)-5'-(4-hydroxypiperidine-1-carbonyl)-7-methoxyspiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
CID 124804859
(1'S,2S,4'R,5'R)-7-methoxy-5'-(morpholine-4-carbonyl)spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
CID 124805136
(1'S,2S,4'R,5'S)-7-methoxy-5'-(4-propan-2-ylpiperazine-1-carbonyl)spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
CID 98069827
5'-(2,6-dimethylmorpholine-4-carbonyl)-7-methoxyspiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
CID 110220393
(1'R,2S,2'S,4'S)-N-cyclopropyl-7-methoxy-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124801998
(1'R,2S,2'S,4'R)-7-methoxy-4-oxo-N-propan-2-ylspiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 95800562
(1'R,2S,2'S,4'R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-methoxy-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 95800574
(1'R,2S,2'R,4'S)-7-methoxy-N-(3-methoxypropyl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 98069841
(1'S,2R,2'R,4'R)-7-methoxy-N-(3-methoxypropyl)-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124791444
(1'R,2R,2'S,4'S)-7-methoxy-N-[2-(5-methylpyrazol-1-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 124893853
7-methoxy-N-[2-(5-methylpyrazol-1-yl)ethyl]-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110220413
N-[(4-fluorophenyl)methyl]-7-methoxy-4-oxospiro[3H-1,3-benzoxazine-2,5'-bicyclo[2.2.2]octane]-2'-carboxamide
CID 110220382

Frequently Asked Questions

What is the IUPAC name of (1'S,2S,4'R,5'S)-5'-(4-hydroxypiperidine-1-carbonyl)-7-methoxyspiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one?
The IUPAC name of (1'S,2S,4'R,5'S)-5'-(4-hydroxypiperidine-1-carbonyl)-7-methoxyspiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one (CID 124804861) is (1'S,2S,4'R,5'S)-5'-(4-hydroxypiperidine-1-carbonyl)-7-methoxyspiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one.
What is the SMILES notation for (1'S,2S,4'R,5'S)-5'-(4-hydroxypiperidine-1-carbonyl)-7-methoxyspiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one?
The canonical SMILES for (1'S,2S,4'R,5'S)-5'-(4-hydroxypiperidine-1-carbonyl)-7-methoxyspiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one is COc1ccc2c(c1)O[C@]1(C[C@H]3CC[C@H]1C[C@@H]3C(=O)N1CCC(O)CC1)NC2=O.
What is the InChIKey of (1'S,2S,4'R,5'S)-5'-(4-hydroxypiperidine-1-carbonyl)-7-methoxyspiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one?
The InChIKey is XHZWNDLHALLHMX-PREVHVLTSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-28-16-4-5-17-19(11-16)29-22(23-20(17)26)12-13-2-3-14(22)10-18(13)21(27)24-8-6-15(25)7-9-24/h4-5,11,13-15,18,25H,2-3,6-10,12H2,1H3,(H,23,26)/t13-,14+,18+,22+/m1/s1.
What are the key properties of (1'S,2S,4'R,5'S)-5'-(4-hydroxypiperidine-1-carbonyl)-7-methoxyspiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one?
(1'S,2S,4'R,5'S)-5'-(4-hydroxypiperidine-1-carbonyl)-7-methoxyspiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one has a molecular weight of 400.48 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2S,4'R,5'S)-5'-(4-hydroxypiperidine-1-carbonyl)-7-methoxyspiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one is sourced from PubChem (CID 124804861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).