2-[(4-benzylpiperidin-1-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one

C24H29NO3 — CID 10643452

IUPAC2-[(4-benzylpiperidin-1-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(CN1CCC(Cc3ccccc3)CC1)C2
InChIInChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)16-25-10-8-18(9-11-25)12-17-6-4-3-5-7-17/h3-7,14-15,18,20H,8-13,16H2,1-2H3
InChIKeyRFRCKQUUCMWYIO-UHFFFAOYSA-N
MW379.50 g/mol
LogP4.01
Rot. Bonds6

About 2-[(4-benzylpiperidin-1-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one

2-[(4-benzylpiperidin-1-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one (PubChem CID 10643452) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is 2-[(4-benzylpiperidin-1-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-[(4-benzylpiperidin-1-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
PubChem CID10643452
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Name2-[(4-benzylpiperidin-1-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(CN1CCC(Cc3ccccc3)CC1)C2
InChIInChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)16-25-10-8-18(9-11-25)12-17-6-4-3-5-7-17/h3-7,14-15,18,20H,8-13,16H2,1-2H3
InChIKeyRFRCKQUUCMWYIO-UHFFFAOYSA-N
XLogP4.01
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzylpiperidin-1-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The IUPAC name of 2-[(4-benzylpiperidin-1-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one (CID 10643452) is 2-[(4-benzylpiperidin-1-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-[(4-benzylpiperidin-1-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The canonical SMILES for 2-[(4-benzylpiperidin-1-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one is COc1cc2c(cc1OC)C(=O)C(CN1CCC(Cc3ccccc3)CC1)C2.
What is the InChIKey of 2-[(4-benzylpiperidin-1-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The InChIKey is RFRCKQUUCMWYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)16-25-10-8-18(9-11-25)12-17-6-4-3-5-7-17/h3-7,14-15,18,20H,8-13,16H2,1-2H3.
What are the key properties of 2-[(4-benzylpiperidin-1-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
2-[(4-benzylpiperidin-1-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one has a molecular weight of 379.50 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylpiperidin-1-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 10643452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).