ethane;(3S,4R)-4-[4-[4-(methylaminomethyl)piperidin-1-yl]phenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol

C34H50N2O2 — CID 158697882

IUPACethane;(3S,4R)-4-[4-[4-(methylaminomethyl)piperidin-1-yl]phenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol
SMILESCC.CC.CC.CNCC1CCN(c2ccc([C@@H]3c4ccc(O)cc4OC[C@@H]3c3ccccc3)cc2)CC1
InChIInChI=1S/C28H32N2O2.3C2H6/c1-29-18-20-13-15-30(16-14-20)23-9-7-22(8-10-23)28-25-12-11-24(31)17-27(25)32-19-26(28)21-5-3-2-4-6-21;3*1-2/h2-12,17,20,26,28-29,31H,13-16,18-19H2,1H3;3*1-2H3/t26-,28-;;;/m1.../s1
InChIKeyIHEBPQBIHYASPT-DCYHSLKFSA-N
MW518.79 g/mol
LogP8.21
Rot. Bonds5

About ethane;(3S,4R)-4-[4-[4-(methylaminomethyl)piperidin-1-yl]phenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol

ethane;(3S,4R)-4-[4-[4-(methylaminomethyl)piperidin-1-yl]phenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol (PubChem CID 158697882) has the molecular formula C34H50N2O2 and a molecular weight of 518.79 g/mol. Its IUPAC name is ethane;(3S,4R)-4-[4-[4-(methylaminomethyl)piperidin-1-yl]phenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol.

Molecular Properties

Compound Nameethane;(3S,4R)-4-[4-[4-(methylaminomethyl)piperidin-1-yl]phenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol
PubChem CID158697882
Molecular FormulaC34H50N2O2
Molecular Weight518.79 g/mol
Exact Mass518.39
IUPAC Nameethane;(3S,4R)-4-[4-[4-(methylaminomethyl)piperidin-1-yl]phenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol
SMILESCC.CC.CC.CNCC1CCN(c2ccc([C@@H]3c4ccc(O)cc4OC[C@@H]3c3ccccc3)cc2)CC1
InChIInChI=1S/C28H32N2O2.3C2H6/c1-29-18-20-13-15-30(16-14-20)23-9-7-22(8-10-23)28-25-12-11-24(31)17-27(25)32-19-26(28)21-5-3-2-4-6-21;3*1-2/h2-12,17,20,26,28-29,31H,13-16,18-19H2,1H3;3*1-2H3/t26-,28-;;;/m1.../s1
InChIKeyIHEBPQBIHYASPT-DCYHSLKFSA-N
XLogP8.21
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.79
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(3S,4R)-4-[4-[4-(methylaminomethyl)piperidin-1-yl]phenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol?
The IUPAC name of ethane;(3S,4R)-4-[4-[4-(methylaminomethyl)piperidin-1-yl]phenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol (CID 158697882) is ethane;(3S,4R)-4-[4-[4-(methylaminomethyl)piperidin-1-yl]phenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol.
What is the SMILES notation for ethane;(3S,4R)-4-[4-[4-(methylaminomethyl)piperidin-1-yl]phenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol?
The canonical SMILES for ethane;(3S,4R)-4-[4-[4-(methylaminomethyl)piperidin-1-yl]phenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol is CC.CC.CC.CNCC1CCN(c2ccc([C@@H]3c4ccc(O)cc4OC[C@@H]3c3ccccc3)cc2)CC1.
What is the InChIKey of ethane;(3S,4R)-4-[4-[4-(methylaminomethyl)piperidin-1-yl]phenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol?
The InChIKey is IHEBPQBIHYASPT-DCYHSLKFSA-N. The full InChI is InChI=1S/C28H32N2O2.3C2H6/c1-29-18-20-13-15-30(16-14-20)23-9-7-22(8-10-23)28-25-12-11-24(31)17-27(25)32-19-26(28)21-5-3-2-4-6-21;3*1-2/h2-12,17,20,26,28-29,31H,13-16,18-19H2,1H3;3*1-2H3/t26-,28-;;;/m1.../s1.
What are the key properties of ethane;(3S,4R)-4-[4-[4-(methylaminomethyl)piperidin-1-yl]phenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol?
ethane;(3S,4R)-4-[4-[4-(methylaminomethyl)piperidin-1-yl]phenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol has a molecular weight of 518.79 g/mol, XLogP of 8.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3S,4R)-4-[4-[4-(methylaminomethyl)piperidin-1-yl]phenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol is sourced from PubChem (CID 158697882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).