(1R,2R,4R)-N-[(7-pyridin-3-yl-1,2-dihydrobenzo[e][1]benzofuran-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C26H24N2O2 — CID 126466074

IUPAC(1R,2R,4R)-N-[(7-pyridin-3-yl-1,2-dihydrobenzo[e][1]benzofuran-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(NCC1Cc2c(ccc3cc(-c4cccnc4)ccc23)O1)[C@@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C26H24N2O2/c29-26(23-11-16-3-4-18(23)10-16)28-15-21-13-24-22-7-5-17(20-2-1-9-27-14-20)12-19(22)6-8-25(24)30-21/h1-9,12,14,16,18,21,23H,10-11,13,15H2,(H,28,29)/t16-,18+,21?,23-/m1/s1
InChIKeyCOBGGGPNIZPGBE-OCRPGGNVSA-N
MW396.49 g/mol
LogP4.53
Rot. Bonds4

About (1R,2R,4R)-N-[(7-pyridin-3-yl-1,2-dihydrobenzo[e][1]benzofuran-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2R,4R)-N-[(7-pyridin-3-yl-1,2-dihydrobenzo[e][1]benzofuran-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 126466074) has the molecular formula C26H24N2O2 and a molecular weight of 396.49 g/mol. Its IUPAC name is (1R,2R,4R)-N-[(7-pyridin-3-yl-1,2-dihydrobenzo[e][1]benzofuran-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4R)-N-[(7-pyridin-3-yl-1,2-dihydrobenzo[e][1]benzofuran-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID126466074
Molecular FormulaC26H24N2O2
Molecular Weight396.49 g/mol
Exact Mass396.18
IUPAC Name(1R,2R,4R)-N-[(7-pyridin-3-yl-1,2-dihydrobenzo[e][1]benzofuran-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(NCC1Cc2c(ccc3cc(-c4cccnc4)ccc23)O1)[C@@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C26H24N2O2/c29-26(23-11-16-3-4-18(23)10-16)28-15-21-13-24-22-7-5-17(20-2-1-9-27-14-20)12-19(22)6-8-25(24)30-21/h1-9,12,14,16,18,21,23H,10-11,13,15H2,(H,28,29)/t16-,18+,21?,23-/m1/s1
InChIKeyCOBGGGPNIZPGBE-OCRPGGNVSA-N
XLogP4.53
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R,4R)-N-[(7-pyridin-3-yl-1,2-dihydrobenzo[e][1]benzofuran-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-N-[(7-pyridin-3-yl-1,2-dihydrobenzo[e][1]benzofuran-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2R,4R)-N-[(7-pyridin-3-yl-1,2-dihydrobenzo[e][1]benzofuran-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 126466074) is (1R,2R,4R)-N-[(7-pyridin-3-yl-1,2-dihydrobenzo[e][1]benzofuran-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2R,4R)-N-[(7-pyridin-3-yl-1,2-dihydrobenzo[e][1]benzofuran-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2R,4R)-N-[(7-pyridin-3-yl-1,2-dihydrobenzo[e][1]benzofuran-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is O=C(NCC1Cc2c(ccc3cc(-c4cccnc4)ccc23)O1)[C@@H]1C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2R,4R)-N-[(7-pyridin-3-yl-1,2-dihydrobenzo[e][1]benzofuran-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is COBGGGPNIZPGBE-OCRPGGNVSA-N. The full InChI is InChI=1S/C26H24N2O2/c29-26(23-11-16-3-4-18(23)10-16)28-15-21-13-24-22-7-5-17(20-2-1-9-27-14-20)12-19(22)6-8-25(24)30-21/h1-9,12,14,16,18,21,23H,10-11,13,15H2,(H,28,29)/t16-,18+,21?,23-/m1/s1.
What are the key properties of (1R,2R,4R)-N-[(7-pyridin-3-yl-1,2-dihydrobenzo[e][1]benzofuran-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2R,4R)-N-[(7-pyridin-3-yl-1,2-dihydrobenzo[e][1]benzofuran-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-N-[(7-pyridin-3-yl-1,2-dihydrobenzo[e][1]benzofuran-2-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 126466074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).