2-[(1-benzylpiperidin-4-yl)methyl]-5,6,7-trimethoxy-2,3-dihydroinden-1-one;hydrochloride

C25H32ClNO4 — CID 14553547

IUPAC2-[(1-benzylpiperidin-4-yl)methyl]-5,6,7-trimethoxy-2,3-dihydroinden-1-one;hydrochloride
SMILESCOc1cc2c(c(OC)c1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl
InChIInChI=1S/C25H31NO4.ClH/c1-28-21-15-19-14-20(23(27)22(19)25(30-3)24(21)29-2)13-17-9-11-26(12-10-17)16-18-7-5-4-6-8-18;/h4-8,15,17,20H,9-14,16H2,1-3H3;1H
InChIKeySHQWRDVSUNKELJ-UHFFFAOYSA-N
MW445.99 g/mol
LogP4.79
Rot. Bonds7

About 2-[(1-benzylpiperidin-4-yl)methyl]-5,6,7-trimethoxy-2,3-dihydroinden-1-one;hydrochloride

2-[(1-benzylpiperidin-4-yl)methyl]-5,6,7-trimethoxy-2,3-dihydroinden-1-one;hydrochloride (PubChem CID 14553547) has the molecular formula C25H32ClNO4 and a molecular weight of 445.99 g/mol. Its IUPAC name is 2-[(1-benzylpiperidin-4-yl)methyl]-5,6,7-trimethoxy-2,3-dihydroinden-1-one;hydrochloride.

Molecular Properties

Compound Name2-[(1-benzylpiperidin-4-yl)methyl]-5,6,7-trimethoxy-2,3-dihydroinden-1-one;hydrochloride
PubChem CID14553547
Molecular FormulaC25H32ClNO4
Molecular Weight445.99 g/mol
Exact Mass445.20
IUPAC Name2-[(1-benzylpiperidin-4-yl)methyl]-5,6,7-trimethoxy-2,3-dihydroinden-1-one;hydrochloride
SMILESCOc1cc2c(c(OC)c1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl
InChIInChI=1S/C25H31NO4.ClH/c1-28-21-15-19-14-20(23(27)22(19)25(30-3)24(21)29-2)13-17-9-11-26(12-10-17)16-18-7-5-4-6-8-18;/h4-8,15,17,20H,9-14,16H2,1-3H3;1H
InChIKeySHQWRDVSUNKELJ-UHFFFAOYSA-N
XLogP4.79
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.99
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpiperidin-4-yl)methyl]-5,6,7-trimethoxy-2,3-dihydroinden-1-one;hydrochloride?
The IUPAC name of 2-[(1-benzylpiperidin-4-yl)methyl]-5,6,7-trimethoxy-2,3-dihydroinden-1-one;hydrochloride (CID 14553547) is 2-[(1-benzylpiperidin-4-yl)methyl]-5,6,7-trimethoxy-2,3-dihydroinden-1-one;hydrochloride.
What is the SMILES notation for 2-[(1-benzylpiperidin-4-yl)methyl]-5,6,7-trimethoxy-2,3-dihydroinden-1-one;hydrochloride?
The canonical SMILES for 2-[(1-benzylpiperidin-4-yl)methyl]-5,6,7-trimethoxy-2,3-dihydroinden-1-one;hydrochloride is COc1cc2c(c(OC)c1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl.
What is the InChIKey of 2-[(1-benzylpiperidin-4-yl)methyl]-5,6,7-trimethoxy-2,3-dihydroinden-1-one;hydrochloride?
The InChIKey is SHQWRDVSUNKELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4.ClH/c1-28-21-15-19-14-20(23(27)22(19)25(30-3)24(21)29-2)13-17-9-11-26(12-10-17)16-18-7-5-4-6-8-18;/h4-8,15,17,20H,9-14,16H2,1-3H3;1H.
What are the key properties of 2-[(1-benzylpiperidin-4-yl)methyl]-5,6,7-trimethoxy-2,3-dihydroinden-1-one;hydrochloride?
2-[(1-benzylpiperidin-4-yl)methyl]-5,6,7-trimethoxy-2,3-dihydroinden-1-one;hydrochloride has a molecular weight of 445.99 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpiperidin-4-yl)methyl]-5,6,7-trimethoxy-2,3-dihydroinden-1-one;hydrochloride is sourced from PubChem (CID 14553547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).