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

C24H29NO4 — CID 175025769

IUPAC(2S)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)[C@H](C(O)C1CCN(Cc3ccccc3)CC1)C2
InChIInChI=1S/C24H29NO4/c1-28-21-13-18-12-20(24(27)19(18)14-22(21)29-2)23(26)17-8-10-25(11-9-17)15-16-6-4-3-5-7-16/h3-7,13-14,17,20,23,26H,8-12,15H2,1-2H3/t20-,23?/m0/s1
InChIKeyQKRVJLPAJNHQKT-AJZOCDQUSA-N
MW395.50 g/mol
LogP3.33
Rot. Bonds6

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

(2S)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-5,6-dimethoxy-2,3-dihydroinden-1-one (PubChem CID 175025769) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is (2S)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-5,6-dimethoxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name(2S)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
PubChem CID175025769
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name(2S)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)[C@H](C(O)C1CCN(Cc3ccccc3)CC1)C2
InChIInChI=1S/C24H29NO4/c1-28-21-13-18-12-20(24(27)19(18)14-22(21)29-2)23(26)17-8-10-25(11-9-17)15-16-6-4-3-5-7-16/h3-7,13-14,17,20,23,26H,8-12,15H2,1-2H3/t20-,23?/m0/s1
InChIKeyQKRVJLPAJNHQKT-AJZOCDQUSA-N
XLogP3.33
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The IUPAC name of (2S)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-5,6-dimethoxy-2,3-dihydroinden-1-one (CID 175025769) is (2S)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-5,6-dimethoxy-2,3-dihydroinden-1-one.
What is the SMILES notation for (2S)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The canonical SMILES for (2S)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-5,6-dimethoxy-2,3-dihydroinden-1-one is COc1cc2c(cc1OC)C(=O)[C@H](C(O)C1CCN(Cc3ccccc3)CC1)C2.
What is the InChIKey of (2S)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The InChIKey is QKRVJLPAJNHQKT-AJZOCDQUSA-N. The full InChI is InChI=1S/C24H29NO4/c1-28-21-13-18-12-20(24(27)19(18)14-22(21)29-2)23(26)17-8-10-25(11-9-17)15-16-6-4-3-5-7-16/h3-7,13-14,17,20,23,26H,8-12,15H2,1-2H3/t20-,23?/m0/s1.
What are the key properties of (2S)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
(2S)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-5,6-dimethoxy-2,3-dihydroinden-1-one has a molecular weight of 395.50 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-benzylpiperidin-4-yl)-hydroxymethyl]-5,6-dimethoxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 175025769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).