[(2S)-2-ethynyl-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1-benzofuran-7-yl]azanium

C21H27N2O3+ — CID 145426564

IUPAC[(2S)-2-ethynyl-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1-benzofuran-7-yl]azanium
SMILESC#C[C@@H]1Cc2c(c([NH3+])cc(C)c2C2=CCN(C(=O)OC(C)(C)C)CC2)O1
InChIInChI=1S/C21H26N2O3/c1-6-15-12-16-18(13(2)11-17(22)19(16)25-15)14-7-9-23(10-8-14)20(24)26-21(3,4)5/h1,7,11,15H,8-10,12,22H2,2-5H3/p+1/t15-/m1/s1
InChIKeyDAITTYRJVFOEPK-OAHLLOKOSA-O
MW355.46 g/mol
LogP2.83
Rot. Bonds1

About [(2S)-2-ethynyl-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1-benzofuran-7-yl]azanium

[(2S)-2-ethynyl-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1-benzofuran-7-yl]azanium (PubChem CID 145426564) has the molecular formula C21H27N2O3+ and a molecular weight of 355.46 g/mol. Its IUPAC name is [(2S)-2-ethynyl-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1-benzofuran-7-yl]azanium.

Molecular Properties

Compound Name[(2S)-2-ethynyl-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1-benzofuran-7-yl]azanium
PubChem CID145426564
Molecular FormulaC21H27N2O3+
Molecular Weight355.46 g/mol
Exact Mass355.20
IUPAC Name[(2S)-2-ethynyl-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1-benzofuran-7-yl]azanium
SMILESC#C[C@@H]1Cc2c(c([NH3+])cc(C)c2C2=CCN(C(=O)OC(C)(C)C)CC2)O1
InChIInChI=1S/C21H26N2O3/c1-6-15-12-16-18(13(2)11-17(22)19(16)25-15)14-7-9-23(10-8-14)20(24)26-21(3,4)5/h1,7,11,15H,8-10,12,22H2,2-5H3/p+1/t15-/m1/s1
InChIKeyDAITTYRJVFOEPK-OAHLLOKOSA-O
XLogP2.83
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2S)-2-ethynyl-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1-benzofuran-7-yl]azanium with MolForge

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Related Compounds

tert-butyl 4-(2-fluoro-4-methoxycarbonyl-6-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177300742
tert-butyl 4-[(2R)-7-amino-5-fluoro-2-sulfanyl-2,3-dihydro-1-benzofuran-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 138597088
tert-butyl 4-(2,5-dimethyl-2,3-dihydro-1,3-benzoxazol-6-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 135211688
tert-butyl 4-[2-fluoro-6-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118483528
tert-butyl 4-(2,3,4-trimethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 158431338
tert-butyl 4-(5-methyl-1,3,4-oxadiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90188820
tert-butyl 4-(5-methyl-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 70915305
tert-butyl 4-(2,6-dichloro-4-isothiocyanatophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90390947
tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 4-(5-chloropyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170565077
tert-butyl 4-(5-bromopyrimidin-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122482495

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-ethynyl-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1-benzofuran-7-yl]azanium?
The IUPAC name of [(2S)-2-ethynyl-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1-benzofuran-7-yl]azanium (CID 145426564) is [(2S)-2-ethynyl-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1-benzofuran-7-yl]azanium.
What is the SMILES notation for [(2S)-2-ethynyl-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1-benzofuran-7-yl]azanium?
The canonical SMILES for [(2S)-2-ethynyl-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1-benzofuran-7-yl]azanium is C#C[C@@H]1Cc2c(c([NH3+])cc(C)c2C2=CCN(C(=O)OC(C)(C)C)CC2)O1.
What is the InChIKey of [(2S)-2-ethynyl-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1-benzofuran-7-yl]azanium?
The InChIKey is DAITTYRJVFOEPK-OAHLLOKOSA-O. The full InChI is InChI=1S/C21H26N2O3/c1-6-15-12-16-18(13(2)11-17(22)19(16)25-15)14-7-9-23(10-8-14)20(24)26-21(3,4)5/h1,7,11,15H,8-10,12,22H2,2-5H3/p+1/t15-/m1/s1.
What are the key properties of [(2S)-2-ethynyl-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1-benzofuran-7-yl]azanium?
[(2S)-2-ethynyl-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1-benzofuran-7-yl]azanium has a molecular weight of 355.46 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-ethynyl-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1-benzofuran-7-yl]azanium is sourced from PubChem (CID 145426564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).