2-(1-benzhydrylpiperidin-4-yl)-5-methoxy-1,3-dihydroisoindole

C27H30N2O — CID 164880699

IUPAC2-(1-benzhydrylpiperidin-4-yl)-5-methoxy-1,3-dihydroisoindole
SMILESCOc1ccc2c(c1)CN(C1CCN(C(c3ccccc3)c3ccccc3)CC1)C2
InChIInChI=1S/C27H30N2O/c1-30-26-13-12-23-19-29(20-24(23)18-26)25-14-16-28(17-15-25)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,18,25,27H,14-17,19-20H2,1H3
InChIKeyZKOXRXAAXASYOT-UHFFFAOYSA-N
MW398.55 g/mol
LogP5.26
Rot. Bonds5

About 2-(1-benzhydrylpiperidin-4-yl)-5-methoxy-1,3-dihydroisoindole

2-(1-benzhydrylpiperidin-4-yl)-5-methoxy-1,3-dihydroisoindole (PubChem CID 164880699) has the molecular formula C27H30N2O and a molecular weight of 398.55 g/mol. Its IUPAC name is 2-(1-benzhydrylpiperidin-4-yl)-5-methoxy-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-(1-benzhydrylpiperidin-4-yl)-5-methoxy-1,3-dihydroisoindole
PubChem CID164880699
Molecular FormulaC27H30N2O
Molecular Weight398.55 g/mol
Exact Mass398.24
IUPAC Name2-(1-benzhydrylpiperidin-4-yl)-5-methoxy-1,3-dihydroisoindole
SMILESCOc1ccc2c(c1)CN(C1CCN(C(c3ccccc3)c3ccccc3)CC1)C2
InChIInChI=1S/C27H30N2O/c1-30-26-13-12-23-19-29(20-24(23)18-26)25-14-16-28(17-15-25)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,18,25,27H,14-17,19-20H2,1H3
InChIKeyZKOXRXAAXASYOT-UHFFFAOYSA-N
XLogP5.26
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzhydrylpiperidin-4-yl)-5-methoxy-1,3-dihydroisoindole?
The IUPAC name of 2-(1-benzhydrylpiperidin-4-yl)-5-methoxy-1,3-dihydroisoindole (CID 164880699) is 2-(1-benzhydrylpiperidin-4-yl)-5-methoxy-1,3-dihydroisoindole.
What is the SMILES notation for 2-(1-benzhydrylpiperidin-4-yl)-5-methoxy-1,3-dihydroisoindole?
The canonical SMILES for 2-(1-benzhydrylpiperidin-4-yl)-5-methoxy-1,3-dihydroisoindole is COc1ccc2c(c1)CN(C1CCN(C(c3ccccc3)c3ccccc3)CC1)C2.
What is the InChIKey of 2-(1-benzhydrylpiperidin-4-yl)-5-methoxy-1,3-dihydroisoindole?
The InChIKey is ZKOXRXAAXASYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O/c1-30-26-13-12-23-19-29(20-24(23)18-26)25-14-16-28(17-15-25)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,18,25,27H,14-17,19-20H2,1H3.
What are the key properties of 2-(1-benzhydrylpiperidin-4-yl)-5-methoxy-1,3-dihydroisoindole?
2-(1-benzhydrylpiperidin-4-yl)-5-methoxy-1,3-dihydroisoindole has a molecular weight of 398.55 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzhydrylpiperidin-4-yl)-5-methoxy-1,3-dihydroisoindole is sourced from PubChem (CID 164880699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).