(1'S,2S,5'R,6'R)-N-[(2,3-dimethoxyphenyl)methyl]-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide

C25H27NO5 — CID 124827153

IUPAC(1'S,2S,5'R,6'R)-N-[(2,3-dimethoxyphenyl)methyl]-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
SMILESCOc1cccc(CNC(=O)[C@@H]2[C@@H]3CC[C@]4(CC(=O)c5cc(C)ccc5O4)[C@@H]32)c1OC
InChIInChI=1S/C25H27NO5/c1-14-7-8-19-17(11-14)18(27)12-25(31-19)10-9-16-21(22(16)25)24(28)26-13-15-5-4-6-20(29-2)23(15)30-3/h4-8,11,16,21-22H,9-10,12-13H2,1-3H3,(H,26,28)/t16-,21+,22-,25-/m0/s1
InChIKeyGXCJRFKVKLXSSU-JNFFJFACSA-N
MW421.49 g/mol
LogP3.69
Rot. Bonds5

About (1'S,2S,5'R,6'R)-N-[(2,3-dimethoxyphenyl)methyl]-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide

(1'S,2S,5'R,6'R)-N-[(2,3-dimethoxyphenyl)methyl]-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide (PubChem CID 124827153) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is (1'S,2S,5'R,6'R)-N-[(2,3-dimethoxyphenyl)methyl]-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide.

Molecular Properties

Compound Name(1'S,2S,5'R,6'R)-N-[(2,3-dimethoxyphenyl)methyl]-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
PubChem CID124827153
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name(1'S,2S,5'R,6'R)-N-[(2,3-dimethoxyphenyl)methyl]-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
SMILESCOc1cccc(CNC(=O)[C@@H]2[C@@H]3CC[C@]4(CC(=O)c5cc(C)ccc5O4)[C@@H]32)c1OC
InChIInChI=1S/C25H27NO5/c1-14-7-8-19-17(11-14)18(27)12-25(31-19)10-9-16-21(22(16)25)24(28)26-13-15-5-4-6-20(29-2)23(15)30-3/h4-8,11,16,21-22H,9-10,12-13H2,1-3H3,(H,26,28)/t16-,21+,22-,25-/m0/s1
InChIKeyGXCJRFKVKLXSSU-JNFFJFACSA-N
XLogP3.69
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1'S,2S,5'R,6'R)-N-[(2,3-dimethoxyphenyl)methyl]-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide with MolForge

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Related Compounds

(1'S,2R,5'S,6'S)-N-[(2-methoxyphenyl)methyl]-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
CID 98059421
(1'S,2S,5'R,6'R)-N-[(2,6-dimethoxyphenyl)methyl]-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
CID 124797671
(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'R,2R,5'R,6'R)-6-methyl-4-oxo-N-(1,3-thiazol-2-yl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
CID 98059615
(1'S,2S,5'R,6'R)-N-(2-methoxyethyl)-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
CID 124790590
(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'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
ethyl (1'S,2S,5'R,6'R)-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylate
CID 124824195
(1'R,2R,5'R,6'R)-4-oxo-N-[(1S)-1-phenylethyl]spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
CID 124824885
3-amino-N-[(2,3-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119708873
(1'R,2S,5'R,6'R)-N-cyclopentyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
CID 98059258
1-amino-N-[(2,3-dimethoxyphenyl)methyl]cyclopentane-1-carboxamide
CID 119281351

Frequently Asked Questions

What is the IUPAC name of (1'S,2S,5'R,6'R)-N-[(2,3-dimethoxyphenyl)methyl]-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide?
The IUPAC name of (1'S,2S,5'R,6'R)-N-[(2,3-dimethoxyphenyl)methyl]-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide (CID 124827153) is (1'S,2S,5'R,6'R)-N-[(2,3-dimethoxyphenyl)methyl]-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide.
What is the SMILES notation for (1'S,2S,5'R,6'R)-N-[(2,3-dimethoxyphenyl)methyl]-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide?
The canonical SMILES for (1'S,2S,5'R,6'R)-N-[(2,3-dimethoxyphenyl)methyl]-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide is COc1cccc(CNC(=O)[C@@H]2[C@@H]3CC[C@]4(CC(=O)c5cc(C)ccc5O4)[C@@H]32)c1OC.
What is the InChIKey of (1'S,2S,5'R,6'R)-N-[(2,3-dimethoxyphenyl)methyl]-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide?
The InChIKey is GXCJRFKVKLXSSU-JNFFJFACSA-N. The full InChI is InChI=1S/C25H27NO5/c1-14-7-8-19-17(11-14)18(27)12-25(31-19)10-9-16-21(22(16)25)24(28)26-13-15-5-4-6-20(29-2)23(15)30-3/h4-8,11,16,21-22H,9-10,12-13H2,1-3H3,(H,26,28)/t16-,21+,22-,25-/m0/s1.
What are the key properties of (1'S,2S,5'R,6'R)-N-[(2,3-dimethoxyphenyl)methyl]-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide?
(1'S,2S,5'R,6'R)-N-[(2,3-dimethoxyphenyl)methyl]-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide has a molecular weight of 421.49 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2S,5'R,6'R)-N-[(2,3-dimethoxyphenyl)methyl]-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide is sourced from PubChem (CID 124827153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).