(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

C24H25NO5 — CID 124797671

IUPAC(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
SMILESCOc1cccc(OC)c1CNC(=O)[C@@H]1[C@@H]2CC[C@]3(CC(=O)c4ccccc4O3)[C@@H]21
InChIInChI=1S/C24H25NO5/c1-28-18-8-5-9-19(29-2)16(18)13-25-23(27)21-15-10-11-24(22(15)21)12-17(26)14-6-3-4-7-20(14)30-24/h3-9,15,21-22H,10-13H2,1-2H3,(H,25,27)/t15-,21+,22-,24-/m0/s1
InChIKeyRDIRINWVFVEDCU-ANCALKEFSA-N
MW407.47 g/mol
LogP3.38
Rot. Bonds5

About (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

(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 (PubChem CID 124797671) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124797671
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Name(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
SMILESCOc1cccc(OC)c1CNC(=O)[C@@H]1[C@@H]2CC[C@]3(CC(=O)c4ccccc4O3)[C@@H]21
InChIInChI=1S/C24H25NO5/c1-28-18-8-5-9-19(29-2)16(18)13-25-23(27)21-15-10-11-24(22(15)21)12-17(26)14-6-3-4-7-20(14)30-24/h3-9,15,21-22H,10-13H2,1-2H3,(H,25,27)/t15-,21+,22-,24-/m0/s1
InChIKeyRDIRINWVFVEDCU-ANCALKEFSA-N
XLogP3.38
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 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-methoxyethyl)-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
CID 124790590
(1'S,2R,5'S,6'R)-N-[(2-fluorophenyl)methyl]-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
CID 98059416
(1'S,2S,5'R,6'R)-N-[2-(4-methoxyphenyl)ethyl]-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
CID 124799546
N-[2-(4-methoxyphenyl)ethyl]-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
CID 110213735
(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
N-(2-amino-2-oxoethyl)-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
CID 110213736
(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,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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc(OC)c1CNC(=O)[C@@H]1[C@@H]2CC[C@]3(CC(=O)c4ccccc4O3)[C@@H]21.
What is the InChIKey of (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?
The InChIKey is RDIRINWVFVEDCU-ANCALKEFSA-N. The full InChI is InChI=1S/C24H25NO5/c1-28-18-8-5-9-19(29-2)16(18)13-25-23(27)21-15-10-11-24(22(15)21)12-17(26)14-6-3-4-7-20(14)30-24/h3-9,15,21-22H,10-13H2,1-2H3,(H,25,27)/t15-,21+,22-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 407.47 g/mol, XLogP of 3.38, 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-[(2,6-dimethoxyphenyl)methyl]-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide is sourced from PubChem (CID 124797671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).