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

C24H35NO3 — CID 71228392

IUPAC2-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-5,6-bis(hydroxymethyl)-2,3-dihydroinden-1-one
SMILESO=C1c2cc(CO)c(CO)cc2CC1CC1CCN(CC2CCCCC2)CC1
InChIInChI=1S/C24H35NO3/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/h12-13,17-18,20,26-27H,1-11,14-16H2
InChIKeyONVZUTOAMSMCDD-UHFFFAOYSA-N
MW385.55 g/mol
LogP3.71
Rot. Bonds6

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

2-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-5,6-bis(hydroxymethyl)-2,3-dihydroinden-1-one (PubChem CID 71228392) has the molecular formula C24H35NO3 and a molecular weight of 385.55 g/mol. Its IUPAC name is 2-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-5,6-bis(hydroxymethyl)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-5,6-bis(hydroxymethyl)-2,3-dihydroinden-1-one
PubChem CID71228392
Molecular FormulaC24H35NO3
Molecular Weight385.55 g/mol
Exact Mass385.26
IUPAC Name2-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-5,6-bis(hydroxymethyl)-2,3-dihydroinden-1-one
SMILESO=C1c2cc(CO)c(CO)cc2CC1CC1CCN(CC2CCCCC2)CC1
InChIInChI=1S/C24H35NO3/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/h12-13,17-18,20,26-27H,1-11,14-16H2
InChIKeyONVZUTOAMSMCDD-UHFFFAOYSA-N
XLogP3.71
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2R)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-bis(hydroxymethyl)-2,3-dihydroinden-1-one
CID 58173151
2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-5,6-diethoxy-2,3-dihydroinden-1-one
CID 10310354
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;methanol;hydrochloride
CID 89401154
2-[[1-((1,2,3,4,5,6-13C6)cyclohexatrienylmethyl)piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 169439340
(2S)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride
CID 70695523
5,6-diethoxy-2-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one
CID 10173392
2-[(1-benzylpiperidin-4-yl)methyl]-5-ethoxy-6-methoxy-2,3-dihydroinden-1-one;hydrochloride
CID 68955175
6-hydroxy-5-methoxy-2-[[1-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride
CID 163321969
5,6-dimethoxy-2-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one
CID 14553670
5,6-dimethoxy-2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride
CID 14553659
5,6-dimethoxy-2-[[1-[(3-nitrocyclohexa-2,4-dien-1-yl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one
CID 71114157
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;2,3-dihydroxybutanedioic acid
CID 56947395

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-5,6-bis(hydroxymethyl)-2,3-dihydroinden-1-one?
The IUPAC name of 2-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-5,6-bis(hydroxymethyl)-2,3-dihydroinden-1-one (CID 71228392) is 2-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-5,6-bis(hydroxymethyl)-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-5,6-bis(hydroxymethyl)-2,3-dihydroinden-1-one?
The canonical SMILES for 2-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-5,6-bis(hydroxymethyl)-2,3-dihydroinden-1-one is O=C1c2cc(CO)c(CO)cc2CC1CC1CCN(CC2CCCCC2)CC1.
What is the InChIKey of 2-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-5,6-bis(hydroxymethyl)-2,3-dihydroinden-1-one?
The InChIKey is ONVZUTOAMSMCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO3/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/h12-13,17-18,20,26-27H,1-11,14-16H2.
What are the key properties of 2-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-5,6-bis(hydroxymethyl)-2,3-dihydroinden-1-one?
2-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-5,6-bis(hydroxymethyl)-2,3-dihydroinden-1-one has a molecular weight of 385.55 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-5,6-bis(hydroxymethyl)-2,3-dihydroinden-1-one is sourced from PubChem (CID 71228392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).