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

C24H29NO3 — CID 58173151

IUPAC(2R)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-bis(hydroxymethyl)-2,3-dihydroinden-1-one
SMILESO=C1c2cc(CO)c(CO)cc2C[C@H]1CC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H29NO3/c26-15-21-12-19-11-20(24(28)23(19)13-22(21)16-27)10-17-6-8-25(9-7-17)14-18-4-2-1-3-5-18/h1-5,12-13,17,20,26-27H,6-11,14-16H2/t20-/m1/s1
InChIKeyVGRDZIIGVCRRDA-HXUWFJFHSA-N
MW379.50 g/mol
LogP3.33
Rot. Bonds6

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

(2R)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-bis(hydroxymethyl)-2,3-dihydroinden-1-one (PubChem CID 58173151) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is (2R)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-bis(hydroxymethyl)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name(2R)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-bis(hydroxymethyl)-2,3-dihydroinden-1-one
PubChem CID58173151
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Name(2R)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-bis(hydroxymethyl)-2,3-dihydroinden-1-one
SMILESO=C1c2cc(CO)c(CO)cc2C[C@H]1CC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H29NO3/c26-15-21-12-19-11-20(24(28)23(19)13-22(21)16-27)10-17-6-8-25(9-7-17)14-18-4-2-1-3-5-18/h1-5,12-13,17,20,26-27H,6-11,14-16H2/t20-/m1/s1
InChIKeyVGRDZIIGVCRRDA-HXUWFJFHSA-N
XLogP3.33
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-bis(hydroxymethyl)-2,3-dihydroinden-1-one with MolForge

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Related Compounds

2-[[1-((1,2,3,4,5,6-13C6)cyclohexatrienylmethyl)piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 169439340
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;methanol;hydrochloride
CID 89401154
(2S)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride
CID 70695523
2-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-5,6-bis(hydroxymethyl)-2,3-dihydroinden-1-one
CID 71228392
2-[(1-benzylpiperidin-4-yl)methyl]-5-ethoxy-6-methoxy-2,3-dihydroinden-1-one;hydrochloride
CID 68955175
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;bromomethylbenzene
CID 118256682
6-[(1-benzylpiperidin-4-yl)methyl]-1,3-dimethyl-6,7-dihydrocyclopenta[f]indazol-5-one
CID 21336467
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;2,3-dihydroxybutanedioic acid
CID 56947395
2-[(1-benzylpiperidin-4-yl)methyl]-6-methoxy-3-oxo-1,2-dihydroindene-5-carbaldehyde
CID 58830623
2-[(1-benzylpiperidin-4-yl)methyl]-4,7-dideuterio-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 46240503
6-[(1-benzylpiperidin-4-yl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 10617670
2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-5,6-diethoxy-2,3-dihydroinden-1-one
CID 10310354

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-bis(hydroxymethyl)-2,3-dihydroinden-1-one?
The IUPAC name of (2R)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-bis(hydroxymethyl)-2,3-dihydroinden-1-one (CID 58173151) is (2R)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-bis(hydroxymethyl)-2,3-dihydroinden-1-one.
What is the SMILES notation for (2R)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-bis(hydroxymethyl)-2,3-dihydroinden-1-one?
The canonical SMILES for (2R)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-bis(hydroxymethyl)-2,3-dihydroinden-1-one is O=C1c2cc(CO)c(CO)cc2C[C@H]1CC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2R)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-bis(hydroxymethyl)-2,3-dihydroinden-1-one?
The InChIKey is VGRDZIIGVCRRDA-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H29NO3/c26-15-21-12-19-11-20(24(28)23(19)13-22(21)16-27)10-17-6-8-25(9-7-17)14-18-4-2-1-3-5-18/h1-5,12-13,17,20,26-27H,6-11,14-16H2/t20-/m1/s1.
What are the key properties of (2R)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-bis(hydroxymethyl)-2,3-dihydroinden-1-one?
(2R)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-bis(hydroxymethyl)-2,3-dihydroinden-1-one has a molecular weight of 379.50 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-bis(hydroxymethyl)-2,3-dihydroinden-1-one is sourced from PubChem (CID 58173151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).