1-[[6-hydroxy-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]pyrrolidin-2-one

C27H32N6O3 — CID 162311413

IUPAC1-[[6-hydroxy-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]pyrrolidin-2-one
SMILESCN1CCN(Cc2ccc3c(c2)CN(C(=O)c2cc4c(CN5CCCC5=O)n[nH]c4cc2O)C3)CC1
InChIInChI=1S/C27H32N6O3/c1-30-7-9-31(10-8-30)14-18-4-5-19-15-33(16-20(19)11-18)27(36)22-12-21-23(13-25(22)34)28-29-24(21)17-32-6-2-3-26(32)35/h4-5,11-13,34H,2-3,6-10,14-17H2,1H3,(H,28,29)
InChIKeyFWGAGCNSFAUFMF-UHFFFAOYSA-N
MW488.59 g/mol
LogP2.29
Rot. Bonds5

About 1-[[6-hydroxy-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]pyrrolidin-2-one

1-[[6-hydroxy-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]pyrrolidin-2-one (PubChem CID 162311413) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 1-[[6-hydroxy-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[6-hydroxy-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]pyrrolidin-2-one
PubChem CID162311413
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC Name1-[[6-hydroxy-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]pyrrolidin-2-one
SMILESCN1CCN(Cc2ccc3c(c2)CN(C(=O)c2cc4c(CN5CCCC5=O)n[nH]c4cc2O)C3)CC1
InChIInChI=1S/C27H32N6O3/c1-30-7-9-31(10-8-30)14-18-4-5-19-15-33(16-20(19)11-18)27(36)22-12-21-23(13-25(22)34)28-29-24(21)17-32-6-2-3-26(32)35/h4-5,11-13,34H,2-3,6-10,14-17H2,1H3,(H,28,29)
InChIKeyFWGAGCNSFAUFMF-UHFFFAOYSA-N
XLogP2.29
TPSA96.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[[6-hydroxy-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]pyrrolidin-2-one with MolForge

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Related Compounds

N-benzyl-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-1H-indazole-5-carboxamide
CID 137349251
3-benzyl-N-[(4-chlorophenyl)methyl]-6-hydroxy-N-methyl-1H-indazole-5-carboxamide
CID 137630322
6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-N-(4-morpholin-4-ylphenyl)-1H-indazole-5-carboxamide
CID 137631316
6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-N-[4-(3-oxomorpholin-4-yl)phenyl]-1H-indazole-5-carboxamide
CID 137631287
6-Hydroxy-3-(piperidine-1-carbonyl)-1H-indazole-5-carboxylic acid methyl-(4-morpholin-4-yl-phenyl)-amide
CID 135567214
3-N-butyl-6-hydroxy-3-N,5-N-dimethyl-5-N-(4-morpholin-4-ylphenyl)-1H-indazole-3,5-dicarboxamide
CID 135567215
3-(3,3-dimethylbutyl)-6-hydroxy-N-methyl-N-[4-(1-methylpiperidin-4-yl)phenyl]-2H-indazole-5-carboxamide
CID 135567216
6-hydroxy-N-methyl-N-(4-morpholin-4-ylphenyl)-3-(pyrrolidine-1-carbonyl)-1H-indazole-5-carboxamide
CID 135567253
N-Benzyl-6-Hydroxy-N-Methyl-3-(3-Methylbenzyl)-1h-Indazole-5-Carboxamide
CID 135566719
N-[(4-fluorophenyl)methyl]-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-1H-indazole-5-carboxamide
CID 137630303
6-hydroxy-N-[(4-methoxyphenyl)methyl]-N-methyl-3-[(3-methylphenyl)methyl]-1H-indazole-5-carboxamide
CID 137630304
N-[(2-bromophenyl)methyl]-6-hydroxy-N-methyl-3-[(3-methylphenyl)methyl]-1H-indazole-5-carboxamide
CID 137630305

Frequently Asked Questions

What is the IUPAC name of 1-[[6-hydroxy-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[6-hydroxy-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]pyrrolidin-2-one (CID 162311413) is 1-[[6-hydroxy-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[6-hydroxy-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[6-hydroxy-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]pyrrolidin-2-one is CN1CCN(Cc2ccc3c(c2)CN(C(=O)c2cc4c(CN5CCCC5=O)n[nH]c4cc2O)C3)CC1.
What is the InChIKey of 1-[[6-hydroxy-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]pyrrolidin-2-one?
The InChIKey is FWGAGCNSFAUFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-30-7-9-31(10-8-30)14-18-4-5-19-15-33(16-20(19)11-18)27(36)22-12-21-23(13-25(22)34)28-29-24(21)17-32-6-2-3-26(32)35/h4-5,11-13,34H,2-3,6-10,14-17H2,1H3,(H,28,29).
What are the key properties of 1-[[6-hydroxy-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]pyrrolidin-2-one?
1-[[6-hydroxy-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]pyrrolidin-2-one has a molecular weight of 488.59 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-hydroxy-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 162311413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).