1-[[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methyl]pyrazole-4-carboxylic acid

C29H34N4O5 — CID 178031323

IUPAC1-[[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methyl]pyrazole-4-carboxylic acid
SMILESCC(C)c1cc(C(=O)N2Cc3ccc(CN4CCC(Cn5cc(C(=O)O)cn5)CC4)cc3C2)c(O)cc1O
InChIInChI=1S/C29H34N4O5/c1-18(2)24-10-25(27(35)11-26(24)34)28(36)32-15-21-4-3-20(9-22(21)16-32)13-31-7-5-19(6-8-31)14-33-17-23(12-30-33)29(37)38/h3-4,9-12,17-19,34-35H,5-8,13-16H2,1-2H3,(H,37,38)
InChIKeyPEHSPKDQISVTAI-UHFFFAOYSA-N
MW518.61 g/mol
LogP4.18
Rot. Bonds7

About 1-[[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methyl]pyrazole-4-carboxylic acid

1-[[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methyl]pyrazole-4-carboxylic acid (PubChem CID 178031323) has the molecular formula C29H34N4O5 and a molecular weight of 518.61 g/mol. Its IUPAC name is 1-[[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methyl]pyrazole-4-carboxylic acid
PubChem CID178031323
Molecular FormulaC29H34N4O5
Molecular Weight518.61 g/mol
Exact Mass518.25
IUPAC Name1-[[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methyl]pyrazole-4-carboxylic acid
SMILESCC(C)c1cc(C(=O)N2Cc3ccc(CN4CCC(Cn5cc(C(=O)O)cn5)CC4)cc3C2)c(O)cc1O
InChIInChI=1S/C29H34N4O5/c1-18(2)24-10-25(27(35)11-26(24)34)28(36)32-15-21-4-3-20(9-22(21)16-32)13-31-7-5-19(6-8-31)14-33-17-23(12-30-33)29(37)38/h3-4,9-12,17-19,34-35H,5-8,13-16H2,1-2H3,(H,37,38)
InChIKeyPEHSPKDQISVTAI-UHFFFAOYSA-N
XLogP4.18
TPSA119.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methyl]pyrazole-4-carboxylic acid with MolForge

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Related Compounds

1-[[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methyl]-2-oxopyridine-4-carboxylic acid
CID 178030982
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone
CID 24891186
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone;hydrochloride
CID 46915025
tert-butyl N-[5-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentyl]carbamate
CID 156808286
[1-[2-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]ethoxy]-3,3-dimethylbutan-2-yl] carbamate
CID 175363391
(5-tert-butyl-1,3-dihydroisoindol-2-yl)-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
CID 176552490
[5-hydroxy-2-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-4-propan-2-ylphenyl] pyrrolidine-1-carboxylate
CID 44516227
[5-hydroxy-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] N,N-diethylcarbamate
CID 44515927
[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone
CID 178030967
(2,4-dihydroxy-5-propan-2-ylphenyl)-(5-methyl-1,3-dihydroisoindol-2-yl)methanone;ethane
CID 176552228
2-[4-[[4-[[2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid
CID 178031044
ethyl (2S)-2-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methylamino]propanoate
CID 54767296

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methyl]pyrazole-4-carboxylic acid (CID 178031323) is 1-[[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methyl]pyrazole-4-carboxylic acid is CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCC(Cn5cc(C(=O)O)cn5)CC4)cc3C2)c(O)cc1O.
What is the InChIKey of 1-[[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is PEHSPKDQISVTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O5/c1-18(2)24-10-25(27(35)11-26(24)34)28(36)32-15-21-4-3-20(9-22(21)16-32)13-31-7-5-19(6-8-31)14-33-17-23(12-30-33)29(37)38/h3-4,9-12,17-19,34-35H,5-8,13-16H2,1-2H3,(H,37,38).
What are the key properties of 1-[[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methyl]pyrazole-4-carboxylic acid?
1-[[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 518.61 g/mol, XLogP of 4.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 178031323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).