bis[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone;(2S)-2-hydroxypropanoic acid

C32H46N6O4 — CID 158155331

IUPACbis[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone;(2S)-2-hydroxypropanoic acid
SMILESCN1CCN(Cc2ccc3c(c2)CN(C(=O)N2Cc4ccc(CN5CCN(C)CC5)cc4C2)C3)CC1.C[C@H](O)C(=O)O
InChIInChI=1S/C29H40N6O.C3H6O3/c1-30-7-11-32(12-8-30)17-23-3-5-25-19-34(21-27(25)15-23)29(36)35-20-26-6-4-24(16-28(26)22-35)18-33-13-9-31(2)10-14-33;1-2(4)3(5)6/h3-6,15-16H,7-14,17-22H2,1-2H3;2,4H,1H3,(H,5,6)/t;2-/m.0/s1
InChIKeyFVPLWNXRVANDIS-WNQIDUERSA-N
MW578.76 g/mol
LogP2.08
Rot. Bonds5

About bis[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone;(2S)-2-hydroxypropanoic acid

bis[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone;(2S)-2-hydroxypropanoic acid (PubChem CID 158155331) has the molecular formula C32H46N6O4 and a molecular weight of 578.76 g/mol. Its IUPAC name is bis[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone;(2S)-2-hydroxypropanoic acid.

Molecular Properties

Compound Namebis[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone;(2S)-2-hydroxypropanoic acid
PubChem CID158155331
Molecular FormulaC32H46N6O4
Molecular Weight578.76 g/mol
Exact Mass578.36
IUPAC Namebis[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone;(2S)-2-hydroxypropanoic acid
SMILESCN1CCN(Cc2ccc3c(c2)CN(C(=O)N2Cc4ccc(CN5CCN(C)CC5)cc4C2)C3)CC1.C[C@H](O)C(=O)O
InChIInChI=1S/C29H40N6O.C3H6O3/c1-30-7-11-32(12-8-30)17-23-3-5-25-19-34(21-27(25)15-23)29(36)35-20-26-6-4-24(16-28(26)22-35)18-33-13-9-31(2)10-14-33;1-2(4)3(5)6/h3-6,15-16H,7-14,17-22H2,1-2H3;2,4H,1H3,(H,5,6)/t;2-/m.0/s1
InChIKeyFVPLWNXRVANDIS-WNQIDUERSA-N
XLogP2.08
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.76
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone;hydrochloride
CID 46915025
2-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 143655275
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone
CID 24891186
[2-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-4-propan-2-ylphenyl] N,N-dimethylcarbamate
CID 123474687
[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
[5-hydroxy-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] morpholine-4-carboxylate
CID 44516230
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
1-[(3,4-dimethylphenyl)methyl]-4-methylpiperazine
CID 71214328
2-ethyl-3-methyl-6-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 112721593
5-(azepan-1-ylmethyl)-2-propan-2-yl-1,3-dihydroisoindole
CID 135197011
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

Frequently Asked Questions

What is the IUPAC name of bis[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone;(2S)-2-hydroxypropanoic acid?
The IUPAC name of bis[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone;(2S)-2-hydroxypropanoic acid (CID 158155331) is bis[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone;(2S)-2-hydroxypropanoic acid.
What is the SMILES notation for bis[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone;(2S)-2-hydroxypropanoic acid?
The canonical SMILES for bis[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone;(2S)-2-hydroxypropanoic acid is CN1CCN(Cc2ccc3c(c2)CN(C(=O)N2Cc4ccc(CN5CCN(C)CC5)cc4C2)C3)CC1.C[C@H](O)C(=O)O.
What is the InChIKey of bis[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone;(2S)-2-hydroxypropanoic acid?
The InChIKey is FVPLWNXRVANDIS-WNQIDUERSA-N. The full InChI is InChI=1S/C29H40N6O.C3H6O3/c1-30-7-11-32(12-8-30)17-23-3-5-25-19-34(21-27(25)15-23)29(36)35-20-26-6-4-24(16-28(26)22-35)18-33-13-9-31(2)10-14-33;1-2(4)3(5)6/h3-6,15-16H,7-14,17-22H2,1-2H3;2,4H,1H3,(H,5,6)/t;2-/m.0/s1.
What are the key properties of bis[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone;(2S)-2-hydroxypropanoic acid?
bis[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone;(2S)-2-hydroxypropanoic acid has a molecular weight of 578.76 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone;(2S)-2-hydroxypropanoic acid is sourced from PubChem (CID 158155331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).