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

C23H23NO4 — CID 98059421

IUPAC(1'S,2R,5'S,6'S)-N-[(2-methoxyphenyl)methyl]-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@H]1[C@H]2CC[C@@]3(CC(=O)c4ccccc4O3)[C@@H]21
InChIInChI=1S/C23H23NO4/c1-27-18-8-4-2-6-14(18)13-24-22(26)20-16-10-11-23(21(16)20)12-17(25)15-7-3-5-9-19(15)28-23/h2-9,16,20-21H,10-13H2,1H3,(H,24,26)/t16-,20+,21+,23-/m1/s1
InChIKeyWYDYAXUYIBSKHR-SBQCITLYSA-N
MW377.44 g/mol
LogP3.37
Rot. Bonds4

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

(1'S,2R,5'S,6'S)-N-[(2-methoxyphenyl)methyl]-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide (PubChem CID 98059421) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is (1'S,2R,5'S,6'S)-N-[(2-methoxyphenyl)methyl]-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide.

Molecular Properties

Compound Name(1'S,2R,5'S,6'S)-N-[(2-methoxyphenyl)methyl]-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
PubChem CID98059421
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Name(1'S,2R,5'S,6'S)-N-[(2-methoxyphenyl)methyl]-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
SMILESCOc1ccccc1CNC(=O)[C@H]1[C@H]2CC[C@@]3(CC(=O)c4ccccc4O3)[C@@H]21
InChIInChI=1S/C23H23NO4/c1-27-18-8-4-2-6-14(18)13-24-22(26)20-16-10-11-23(21(16)20)12-17(25)15-7-3-5-9-19(15)28-23/h2-9,16,20-21H,10-13H2,1H3,(H,24,26)/t16-,20+,21+,23-/m1/s1
InChIKeyWYDYAXUYIBSKHR-SBQCITLYSA-N
XLogP3.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(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'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
(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
N-[(2-methoxyphenyl)methyl]-9H-xanthene-9-carboxamide
CID 669612
N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 110689662
cis-(1S,2R)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6945106
2-amino-2-cyclopropyl-N-[(2-methoxyphenyl)methyl]propanamide
CID 54925372
trans-(1S,2S)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 800075
trans-(1R,2R)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6945107
(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-N-[(2-methoxyphenyl)methyl]-4-N-phenylcyclohexane-1,4-dicarboxamide
CID 109148544
2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 2677102

Frequently Asked Questions

What is the IUPAC name of (1'S,2R,5'S,6'S)-N-[(2-methoxyphenyl)methyl]-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide?
The IUPAC name of (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) is (1'S,2R,5'S,6'S)-N-[(2-methoxyphenyl)methyl]-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide.
What is the SMILES notation for (1'S,2R,5'S,6'S)-N-[(2-methoxyphenyl)methyl]-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide?
The canonical SMILES for (1'S,2R,5'S,6'S)-N-[(2-methoxyphenyl)methyl]-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide is COc1ccccc1CNC(=O)[C@H]1[C@H]2CC[C@@]3(CC(=O)c4ccccc4O3)[C@@H]21.
What is the InChIKey of (1'S,2R,5'S,6'S)-N-[(2-methoxyphenyl)methyl]-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide?
The InChIKey is WYDYAXUYIBSKHR-SBQCITLYSA-N. The full InChI is InChI=1S/C23H23NO4/c1-27-18-8-4-2-6-14(18)13-24-22(26)20-16-10-11-23(21(16)20)12-17(25)15-7-3-5-9-19(15)28-23/h2-9,16,20-21H,10-13H2,1H3,(H,24,26)/t16-,20+,21+,23-/m1/s1.
What are the key properties of (1'S,2R,5'S,6'S)-N-[(2-methoxyphenyl)methyl]-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide?
(1'S,2R,5'S,6'S)-N-[(2-methoxyphenyl)methyl]-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide has a molecular weight of 377.44 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2R,5'S,6'S)-N-[(2-methoxyphenyl)methyl]-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide is sourced from PubChem (CID 98059421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).