(1R,2R,4R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C25H27NO3 — CID 51590172

IUPAC(1R,2R,4R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(N[C@@H](CCc1ccccc1)c1ccc2c(c1)OCCO2)[C@@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C25H27NO3/c27-25(21-15-18-6-8-19(21)14-18)26-22(10-7-17-4-2-1-3-5-17)20-9-11-23-24(16-20)29-13-12-28-23/h1-6,8-9,11,16,18-19,21-22H,7,10,12-15H2,(H,26,27)/t18-,19+,21-,22+/m1/s1
InChIKeyRWBIISKQZWQBNJ-KIZRIRGWSA-N
MW389.50 g/mol
LogP4.46
Rot. Bonds6

About (1R,2R,4R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2R,4R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 51590172) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is (1R,2R,4R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID51590172
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Name(1R,2R,4R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(N[C@@H](CCc1ccccc1)c1ccc2c(c1)OCCO2)[C@@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C25H27NO3/c27-25(21-15-18-6-8-19(21)14-18)26-22(10-7-17-4-2-1-3-5-17)20-9-11-23-24(16-20)29-13-12-28-23/h1-6,8-9,11,16,18-19,21-22H,7,10,12-15H2,(H,26,27)/t18-,19+,21-,22+/m1/s1
InChIKeyRWBIISKQZWQBNJ-KIZRIRGWSA-N
XLogP4.46
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.46
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-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide with MolForge

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Related Compounds

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-2-phenylacetamide
CID 56728627
N-(1,3-diphenylpropyl)-2-methylcyclopropane-1-carboxamide
CID 56796182
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-phenylpropyl]-5-ethylthiophene-2-carboxamide
CID 56728618
(2R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]-2-methyl-3-morpholin-4-ylpropanamide
CID 92581970
[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]azanium
CID 6934705
(2S)-3-(4-chloropyrazol-1-yl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]-2-methylpropanamide
CID 92582222
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2,2-diphenylacetamide
CID 60538414
2-(2-chlorophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]cyclopropane-1-carboxamide
CID 55907604
2-(benzylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 61046179
1-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-3-phenylpropan-1-amine
CID 43482553
4-(1,3-diphenylpropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 120674093
(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103667855

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2R,4R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 51590172) is (1R,2R,4R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2R,4R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2R,4R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is O=C(N[C@@H](CCc1ccccc1)c1ccc2c(c1)OCCO2)[C@@H]1C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2R,4R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is RWBIISKQZWQBNJ-KIZRIRGWSA-N. The full InChI is InChI=1S/C25H27NO3/c27-25(21-15-18-6-8-19(21)14-18)26-22(10-7-17-4-2-1-3-5-17)20-9-11-23-24(16-20)29-13-12-28-23/h1-6,8-9,11,16,18-19,21-22H,7,10,12-15H2,(H,26,27)/t18-,19+,21-,22+/m1/s1.
What are the key properties of (1R,2R,4R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2R,4R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 389.50 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 51590172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).