(3S)-5-N-[(1R,5S)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide

C24H26N2O4 — CID 138533986

IUPAC(3S)-5-N-[(1R,5S)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC2[C@H]3CC(O)C[C@@H]23)cc2c1OC[C@@]2(C)c1ccccc1
InChIInChI=1S/C24H26N2O4/c1-24(14-6-4-3-5-7-14)12-30-21-18(23(29)25-2)8-13(9-19(21)24)22(28)26-20-16-10-15(27)11-17(16)20/h3-9,15-17,20,27H,10-12H2,1-2H3,(H,25,29)(H,26,28)/t15?,16-,17+,20?,24-/m0/s1
InChIKeyFNHHVPPSBFQMEL-KQHDFZBMSA-N
MW406.48 g/mol
LogP2.24
Rot. Bonds4

About (3S)-5-N-[(1R,5S)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide

(3S)-5-N-[(1R,5S)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide (PubChem CID 138533986) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is (3S)-5-N-[(1R,5S)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide.

Molecular Properties

Compound Name(3S)-5-N-[(1R,5S)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide
PubChem CID138533986
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name(3S)-5-N-[(1R,5S)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC2[C@H]3CC(O)C[C@@H]23)cc2c1OC[C@@]2(C)c1ccccc1
InChIInChI=1S/C24H26N2O4/c1-24(14-6-4-3-5-7-14)12-30-21-18(23(29)25-2)8-13(9-19(21)24)22(28)26-20-16-10-15(27)11-17(16)20/h3-9,15-17,20,27H,10-12H2,1-2H3,(H,25,29)(H,26,28)/t15?,16-,17+,20?,24-/m0/s1
InChIKeyFNHHVPPSBFQMEL-KQHDFZBMSA-N
XLogP2.24
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S)-5-N-[(1R,5S)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-N-[(1R,5S)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide?
The IUPAC name of (3S)-5-N-[(1R,5S)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide (CID 138533986) is (3S)-5-N-[(1R,5S)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide.
What is the SMILES notation for (3S)-5-N-[(1R,5S)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide?
The canonical SMILES for (3S)-5-N-[(1R,5S)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide is CNC(=O)c1cc(C(=O)NC2[C@H]3CC(O)C[C@@H]23)cc2c1OC[C@@]2(C)c1ccccc1.
What is the InChIKey of (3S)-5-N-[(1R,5S)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide?
The InChIKey is FNHHVPPSBFQMEL-KQHDFZBMSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-24(14-6-4-3-5-7-14)12-30-21-18(23(29)25-2)8-13(9-19(21)24)22(28)26-20-16-10-15(27)11-17(16)20/h3-9,15-17,20,27H,10-12H2,1-2H3,(H,25,29)(H,26,28)/t15?,16-,17+,20?,24-/m0/s1.
What are the key properties of (3S)-5-N-[(1R,5S)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide?
(3S)-5-N-[(1R,5S)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide has a molecular weight of 406.48 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-N-[(1R,5S)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide is sourced from PubChem (CID 138533986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).