(1'S,2S,5'R,6'R)-6'-[(3R)-3-methylpiperidine-1-carbonyl]spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one

C21H25NO3 — CID 124913708

IUPAC(1'S,2S,5'R,6'R)-6'-[(3R)-3-methylpiperidine-1-carbonyl]spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
SMILESC[C@@H]1CCCN(C(=O)[C@@H]2[C@@H]3CC[C@]4(CC(=O)c5ccccc5O4)[C@@H]32)C1
InChIInChI=1S/C21H25NO3/c1-13-5-4-10-22(12-13)20(24)18-15-8-9-21(19(15)18)11-16(23)14-6-2-3-7-17(14)25-21/h2-3,6-7,13,15,18-19H,4-5,8-12H2,1H3/t13-,15+,18-,19+,21+/m1/s1
InChIKeyXPMOVQJPSBXWJU-TWYYGVJNSA-N
MW339.44 g/mol
LogP3.31
Rot. Bonds1

About (1'S,2S,5'R,6'R)-6'-[(3R)-3-methylpiperidine-1-carbonyl]spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one

(1'S,2S,5'R,6'R)-6'-[(3R)-3-methylpiperidine-1-carbonyl]spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one (PubChem CID 124913708) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is (1'S,2S,5'R,6'R)-6'-[(3R)-3-methylpiperidine-1-carbonyl]spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one.

Molecular Properties

Compound Name(1'S,2S,5'R,6'R)-6'-[(3R)-3-methylpiperidine-1-carbonyl]spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
PubChem CID124913708
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name(1'S,2S,5'R,6'R)-6'-[(3R)-3-methylpiperidine-1-carbonyl]spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
SMILESC[C@@H]1CCCN(C(=O)[C@@H]2[C@@H]3CC[C@]4(CC(=O)c5ccccc5O4)[C@@H]32)C1
InChIInChI=1S/C21H25NO3/c1-13-5-4-10-22(12-13)20(24)18-15-8-9-21(19(15)18)11-16(23)14-6-2-3-7-17(14)25-21/h2-3,6-7,13,15,18-19H,4-5,8-12H2,1H3/t13-,15+,18-,19+,21+/m1/s1
InChIKeyXPMOVQJPSBXWJU-TWYYGVJNSA-N
XLogP3.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1'R,2S,5'S,6'S)-6'-[(3S)-3-hydroxypiperidine-1-carbonyl]spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 124791528
(1'R,2R,5'R,6'R)-6-methyl-6'-(pyrrolidine-1-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 98059600
(1'S,2R,5'R,6'R)-4-oxo-N-propan-2-ylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
CID 92580086
(1'R,2S,5'S,6'S)-6-methyl-6'-(1,4-oxazepane-4-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 124827469
(1'R,2R,5'R,6'R)-6-methyl-6'-(morpholine-4-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 98059717
(1'S,2S,5'S,6'R)-6-methyl-6'-(morpholine-4-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 124827185
(1'S,2S,5'S,6'S)-6-methyl-6'-(morpholine-4-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 124827184
6'-(4-acetylpiperazine-1-carbonyl)-6-chlorospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 110213643
(1'R,2R,5'R,6'R)-6'-(4-hydroxypiperidine-1-carbonyl)-6-methylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 98059606
6'-[2-[2-(diethylamino)ethyl]piperidine-1-carbonyl]spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 110213769
(1'R,2S,5'R,6'R)-N-cyclopentyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
CID 98059258
ethyl (1'S,2S,5'R,6'R)-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylate
CID 124824195

Frequently Asked Questions

What is the IUPAC name of (1'S,2S,5'R,6'R)-6'-[(3R)-3-methylpiperidine-1-carbonyl]spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one?
The IUPAC name of (1'S,2S,5'R,6'R)-6'-[(3R)-3-methylpiperidine-1-carbonyl]spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one (CID 124913708) is (1'S,2S,5'R,6'R)-6'-[(3R)-3-methylpiperidine-1-carbonyl]spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one.
What is the SMILES notation for (1'S,2S,5'R,6'R)-6'-[(3R)-3-methylpiperidine-1-carbonyl]spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one?
The canonical SMILES for (1'S,2S,5'R,6'R)-6'-[(3R)-3-methylpiperidine-1-carbonyl]spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one is C[C@@H]1CCCN(C(=O)[C@@H]2[C@@H]3CC[C@]4(CC(=O)c5ccccc5O4)[C@@H]32)C1.
What is the InChIKey of (1'S,2S,5'R,6'R)-6'-[(3R)-3-methylpiperidine-1-carbonyl]spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one?
The InChIKey is XPMOVQJPSBXWJU-TWYYGVJNSA-N. The full InChI is InChI=1S/C21H25NO3/c1-13-5-4-10-22(12-13)20(24)18-15-8-9-21(19(15)18)11-16(23)14-6-2-3-7-17(14)25-21/h2-3,6-7,13,15,18-19H,4-5,8-12H2,1H3/t13-,15+,18-,19+,21+/m1/s1.
What are the key properties of (1'S,2S,5'R,6'R)-6'-[(3R)-3-methylpiperidine-1-carbonyl]spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one?
(1'S,2S,5'R,6'R)-6'-[(3R)-3-methylpiperidine-1-carbonyl]spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one has a molecular weight of 339.44 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2S,5'R,6'R)-6'-[(3R)-3-methylpiperidine-1-carbonyl]spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one is sourced from PubChem (CID 124913708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).