2-(2-hydroxycyclohexyl)-5-[(6-methoxy-3-pyridinyl)methyl]-1H-benzo[e]isoindol-3-one

C25H26N2O3 — CID 56643986

IUPAC2-(2-hydroxycyclohexyl)-5-[(6-methoxy-3-pyridinyl)methyl]-1H-benzo[e]isoindol-3-one
SMILESCOc1ccc(Cc2cc3c(c4ccccc24)CN(C2CCCCC2O)C3=O)cn1
InChIInChI=1S/C25H26N2O3/c1-30-24-11-10-16(14-26-24)12-17-13-20-21(19-7-3-2-6-18(17)19)15-27(25(20)29)22-8-4-5-9-23(22)28/h2-3,6-7,10-11,13-14,22-23,28H,4-5,8-9,12,15H2,1H3
InChIKeyQAOSJAZVPPZLCH-UHFFFAOYSA-N
MW402.49 g/mol
LogP4.09
Rot. Bonds4

About 2-(2-hydroxycyclohexyl)-5-[(6-methoxy-3-pyridinyl)methyl]-1H-benzo[e]isoindol-3-one

2-(2-hydroxycyclohexyl)-5-[(6-methoxy-3-pyridinyl)methyl]-1H-benzo[e]isoindol-3-one (PubChem CID 56643986) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 2-(2-hydroxycyclohexyl)-5-[(6-methoxy-3-pyridinyl)methyl]-1H-benzo[e]isoindol-3-one.

Molecular Properties

Compound Name2-(2-hydroxycyclohexyl)-5-[(6-methoxy-3-pyridinyl)methyl]-1H-benzo[e]isoindol-3-one
PubChem CID56643986
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name2-(2-hydroxycyclohexyl)-5-[(6-methoxy-3-pyridinyl)methyl]-1H-benzo[e]isoindol-3-one
SMILESCOc1ccc(Cc2cc3c(c4ccccc24)CN(C2CCCCC2O)C3=O)cn1
InChIInChI=1S/C25H26N2O3/c1-30-24-11-10-16(14-26-24)12-17-13-20-21(19-7-3-2-6-18(17)19)15-27(25(20)29)22-8-4-5-9-23(22)28/h2-3,6-7,10-11,13-14,22-23,28H,4-5,8-9,12,15H2,1H3
InChIKeyQAOSJAZVPPZLCH-UHFFFAOYSA-N
XLogP4.09
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

5-[(6-ethenyl-3-pyridinyl)methyl]-2-[(2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one
CID 176646643
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[f]phthalazin-4-one
CID 130441302
3-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-6-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[f]phthalazin-4-one
CID 130441259
2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(4-methylpiperidin-1-yl)methyl]-1H-benzo[e]isoindol-3-one
CID 71467423
2-[(1S,2S)-2-hydroxycyclopentyl]-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one
CID 118468393
3-cyclohexyl-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one
CID 70232676
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methoxy-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzo[h]quinazolin-4-one;iodomethane
CID 160570799
4-chloro-2-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-5-methyl-3H-isoindol-1-one
CID 118468192
4-fluoro-2-(2-hydroxycyclopentyl)-5-methoxy-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 118468455
2-(2-hydroxycyclohexyl)-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-benzo[e]isoindol-3-one
CID 71014493
3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[(6-methyl-3-pyridinyl)methyl]-2H-pyrido[3,2-h]quinazolin-4-one
CID 130229886
3-[(1S,2S)-2-hydroxycycloheptyl]-1-methyl-6-[(6-methylsulfanyl-3-pyridinyl)methyl]-2H-pyrido[3,2-h]quinazolin-4-one
CID 130229773

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxycyclohexyl)-5-[(6-methoxy-3-pyridinyl)methyl]-1H-benzo[e]isoindol-3-one?
The IUPAC name of 2-(2-hydroxycyclohexyl)-5-[(6-methoxy-3-pyridinyl)methyl]-1H-benzo[e]isoindol-3-one (CID 56643986) is 2-(2-hydroxycyclohexyl)-5-[(6-methoxy-3-pyridinyl)methyl]-1H-benzo[e]isoindol-3-one.
What is the SMILES notation for 2-(2-hydroxycyclohexyl)-5-[(6-methoxy-3-pyridinyl)methyl]-1H-benzo[e]isoindol-3-one?
The canonical SMILES for 2-(2-hydroxycyclohexyl)-5-[(6-methoxy-3-pyridinyl)methyl]-1H-benzo[e]isoindol-3-one is COc1ccc(Cc2cc3c(c4ccccc24)CN(C2CCCCC2O)C3=O)cn1.
What is the InChIKey of 2-(2-hydroxycyclohexyl)-5-[(6-methoxy-3-pyridinyl)methyl]-1H-benzo[e]isoindol-3-one?
The InChIKey is QAOSJAZVPPZLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-30-24-11-10-16(14-26-24)12-17-13-20-21(19-7-3-2-6-18(17)19)15-27(25(20)29)22-8-4-5-9-23(22)28/h2-3,6-7,10-11,13-14,22-23,28H,4-5,8-9,12,15H2,1H3.
What are the key properties of 2-(2-hydroxycyclohexyl)-5-[(6-methoxy-3-pyridinyl)methyl]-1H-benzo[e]isoindol-3-one?
2-(2-hydroxycyclohexyl)-5-[(6-methoxy-3-pyridinyl)methyl]-1H-benzo[e]isoindol-3-one has a molecular weight of 402.49 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxycyclohexyl)-5-[(6-methoxy-3-pyridinyl)methyl]-1H-benzo[e]isoindol-3-one is sourced from PubChem (CID 56643986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).