(3S)-7-N-methyl-3-phenyl-5-N-[(1S,5R)-3-propanoyl-3-azabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide

C25H27N3O4 — CID 138533720

IUPAC(3S)-7-N-methyl-3-phenyl-5-N-[(1S,5R)-3-propanoyl-3-azabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
SMILESCCC(=O)N1C[C@@H]2C(NC(=O)c3cc(C(=O)NC)c4c(c3)[C@H](c3ccccc3)CO4)[C@@H]2C1
InChIInChI=1S/C25H27N3O4/c1-3-21(29)28-11-18-19(12-28)22(18)27-24(30)15-9-16-20(14-7-5-4-6-8-14)13-32-23(16)17(10-15)25(31)26-2/h4-10,18-20,22H,3,11-13H2,1-2H3,(H,26,31)(H,27,30)/t18-,19+,20-,22?/m0/s1
InChIKeyHKEDLKDWRNQRLY-KIVGGJHMSA-N
MW433.51 g/mol
LogP2.17
Rot. Bonds5

About (3S)-7-N-methyl-3-phenyl-5-N-[(1S,5R)-3-propanoyl-3-azabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide

(3S)-7-N-methyl-3-phenyl-5-N-[(1S,5R)-3-propanoyl-3-azabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (PubChem CID 138533720) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is (3S)-7-N-methyl-3-phenyl-5-N-[(1S,5R)-3-propanoyl-3-azabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.

Molecular Properties

Compound Name(3S)-7-N-methyl-3-phenyl-5-N-[(1S,5R)-3-propanoyl-3-azabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
PubChem CID138533720
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name(3S)-7-N-methyl-3-phenyl-5-N-[(1S,5R)-3-propanoyl-3-azabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
SMILESCCC(=O)N1C[C@@H]2C(NC(=O)c3cc(C(=O)NC)c4c(c3)[C@H](c3ccccc3)CO4)[C@@H]2C1
InChIInChI=1S/C25H27N3O4/c1-3-21(29)28-11-18-19(12-28)22(18)27-24(30)15-9-16-20(14-7-5-4-6-8-14)13-32-23(16)17(10-15)25(31)26-2/h4-10,18-20,22H,3,11-13H2,1-2H3,(H,26,31)(H,27,30)/t18-,19+,20-,22?/m0/s1
InChIKeyHKEDLKDWRNQRLY-KIVGGJHMSA-N
XLogP2.17
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-7-N-methyl-3-phenyl-5-N-[(1S,5R)-3-propanoyl-3-azabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-N-methyl-3-phenyl-5-N-[(1S,5R)-3-propanoyl-3-azabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The IUPAC name of (3S)-7-N-methyl-3-phenyl-5-N-[(1S,5R)-3-propanoyl-3-azabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (CID 138533720) is (3S)-7-N-methyl-3-phenyl-5-N-[(1S,5R)-3-propanoyl-3-azabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.
What is the SMILES notation for (3S)-7-N-methyl-3-phenyl-5-N-[(1S,5R)-3-propanoyl-3-azabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The canonical SMILES for (3S)-7-N-methyl-3-phenyl-5-N-[(1S,5R)-3-propanoyl-3-azabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is CCC(=O)N1C[C@@H]2C(NC(=O)c3cc(C(=O)NC)c4c(c3)[C@H](c3ccccc3)CO4)[C@@H]2C1.
What is the InChIKey of (3S)-7-N-methyl-3-phenyl-5-N-[(1S,5R)-3-propanoyl-3-azabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The InChIKey is HKEDLKDWRNQRLY-KIVGGJHMSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-3-21(29)28-11-18-19(12-28)22(18)27-24(30)15-9-16-20(14-7-5-4-6-8-14)13-32-23(16)17(10-15)25(31)26-2/h4-10,18-20,22H,3,11-13H2,1-2H3,(H,26,31)(H,27,30)/t18-,19+,20-,22?/m0/s1.
What are the key properties of (3S)-7-N-methyl-3-phenyl-5-N-[(1S,5R)-3-propanoyl-3-azabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
(3S)-7-N-methyl-3-phenyl-5-N-[(1S,5R)-3-propanoyl-3-azabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide has a molecular weight of 433.51 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-N-methyl-3-phenyl-5-N-[(1S,5R)-3-propanoyl-3-azabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is sourced from PubChem (CID 138533720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).