2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-3H-isoindol-1-one

C24H26N4O2 — CID 118468253

IUPAC2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-3H-isoindol-1-one
SMILESCc1cc2c(cc1Cc1ccc(-c3ccn(C)n3)nc1)C(=O)N([C@@H]1CCC[C@H]1O)C2
InChIInChI=1S/C24H26N4O2/c1-15-10-18-14-28(22-4-3-5-23(22)29)24(30)19(18)12-17(15)11-16-6-7-20(25-13-16)21-8-9-27(2)26-21/h6-10,12-13,22-23,29H,3-5,11,14H2,1-2H3/t22-,23-/m1/s1
InChIKeyHHWWUPQATIDHIS-DHIUTWEWSA-N
MW402.50 g/mol
LogP3.25
Rot. Bonds4

About 2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-3H-isoindol-1-one

2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-3H-isoindol-1-one (PubChem CID 118468253) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-3H-isoindol-1-one
PubChem CID118468253
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-3H-isoindol-1-one
SMILESCc1cc2c(cc1Cc1ccc(-c3ccn(C)n3)nc1)C(=O)N([C@@H]1CCC[C@H]1O)C2
InChIInChI=1S/C24H26N4O2/c1-15-10-18-14-28(22-4-3-5-23(22)29)24(30)19(18)12-17(15)11-16-6-7-20(25-13-16)21-8-9-27(2)26-21/h6-10,12-13,22-23,29H,3-5,11,14H2,1-2H3/t22-,23-/m1/s1
InChIKeyHHWWUPQATIDHIS-DHIUTWEWSA-N
XLogP3.25
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

2-[(1S,2S)-2-(hydroxymethyl)cyclopentyl]-5-methyl-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-3H-isoindol-1-one
CID 129212798
2-[(1S,2S)-2-hydroxycyclopentyl]-5-methyl-6-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3H-isoindol-1-one
CID 118468117
6-[(2,4-difluorophenyl)methyl]-2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-3H-isoindol-1-one
CID 118468202
2-[(3S,4S)-4-hydroxyoxan-3-yl]-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 118468379
6-[(6-chloro-3-pyridinyl)methyl]-2-(2-hydroxycyclohexyl)-3H-isoindol-1-one
CID 118468365
5-chloro-2-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 118468178
3-(2-hydroxycyclopentyl)-7,8-dimethyl-6-[[6-(1-methyltriazol-4-yl)-3-pyridinyl]methyl]quinazolin-4-one
CID 135309316
2-cyclopentyl-5-methyl-6-[[4-[(E)-1-(methylamino)prop-1-en-2-yl]phenyl]methyl]-3H-isoindol-1-one
CID 144950833
2-(2-hydroxycyclohexyl)-5-[(6-methoxy-3-pyridinyl)methyl]-1H-benzo[e]isoindol-3-one
CID 56643986
3-[(1R,2R)-2-hydroxycyclopentyl]-7,8-dimethyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]quinazolin-4-one
CID 135309306
2-[(1S,2S)-2-hydroxycyclopentyl]-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one
CID 118468393
5-[(6-ethenyl-3-pyridinyl)methyl]-2-[(2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one
CID 176646643

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-3H-isoindol-1-one (CID 118468253) is 2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-3H-isoindol-1-one is Cc1cc2c(cc1Cc1ccc(-c3ccn(C)n3)nc1)C(=O)N([C@@H]1CCC[C@H]1O)C2.
What is the InChIKey of 2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-3H-isoindol-1-one?
The InChIKey is HHWWUPQATIDHIS-DHIUTWEWSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-15-10-18-14-28(22-4-3-5-23(22)29)24(30)19(18)12-17(15)11-16-6-7-20(25-13-16)21-8-9-27(2)26-21/h6-10,12-13,22-23,29H,3-5,11,14H2,1-2H3/t22-,23-/m1/s1.
What are the key properties of 2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-3H-isoindol-1-one?
2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-3H-isoindol-1-one has a molecular weight of 402.50 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 118468253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).