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

C26H31N5O4 — CID 140554861

IUPAC1-[[6-hydroxy-5-[5-[2-(propan-2-ylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]pyrrolidin-2-one
SMILESCC(C)NCCOc1ccc2c(c1)CN(C(=O)c1cc3c(CN4CCCC4=O)n[nH]c3cc1O)C2
InChIInChI=1S/C26H31N5O4/c1-16(2)27-7-9-35-19-6-5-17-13-31(14-18(17)10-19)26(34)21-11-20-22(12-24(21)32)28-29-23(20)15-30-8-3-4-25(30)33/h5-6,10-12,16,27,32H,3-4,7-9,13-15H2,1-2H3,(H,28,29)
InChIKeyWIZDRSCYQFMDDW-UHFFFAOYSA-N
MW477.57 g/mol
LogP2.92
Rot. Bonds8

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

1-[[6-hydroxy-5-[5-[2-(propan-2-ylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]pyrrolidin-2-one (PubChem CID 140554861) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is 1-[[6-hydroxy-5-[5-[2-(propan-2-ylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[6-hydroxy-5-[5-[2-(propan-2-ylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]pyrrolidin-2-one
PubChem CID140554861
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC Name1-[[6-hydroxy-5-[5-[2-(propan-2-ylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]pyrrolidin-2-one
SMILESCC(C)NCCOc1ccc2c(c1)CN(C(=O)c1cc3c(CN4CCCC4=O)n[nH]c3cc1O)C2
InChIInChI=1S/C26H31N5O4/c1-16(2)27-7-9-35-19-6-5-17-13-31(14-18(17)10-19)26(34)21-11-20-22(12-24(21)32)28-29-23(20)15-30-8-3-4-25(30)33/h5-6,10-12,16,27,32H,3-4,7-9,13-15H2,1-2H3,(H,28,29)
InChIKeyWIZDRSCYQFMDDW-UHFFFAOYSA-N
XLogP2.92
TPSA110.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[[5-(5-bromo-1,3-dihydroisoindole-2-carbonyl)-6-hydroxy-1H-indazol-3-yl]methyl]piperidin-2-one
CID 158757357
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
1-[[5-(1,3-dihydroisoindole-2-carbonyl)-6-hydroxy-1H-indazol-3-yl]methyl]piperidin-2-one
CID 158135667
1-[[6-hydroxy-5-[5-[2-(propan-2-ylamino)ethoxy]-1,3,3a,7a-tetrahydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]piperidin-2-one
CID 147632864
[5-[2-[ethyl(methyl)amino]ethoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(piperidin-1-ylmethyl)-1H-indazol-5-yl]methanone
CID 140554838
[6-hydroxy-3-(oxan-4-ylmethyl)-1H-indazol-5-yl]-[5-[2-(methylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone
CID 159037650
[3-(cyclopentylmethyl)-6-hydroxy-1H-indazol-5-yl]-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone
CID 140554930
[5-[2-[ethyl(methyl)amino]ethoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(3,3,3-trifluoropropyl)-1H-indazol-5-yl]methanone
CID 140554941
1,3-dihydroisoindol-2-yl-[6-hydroxy-3-(propan-2-yloxymethyl)-1H-indazol-5-yl]methanone
CID 140554944
[5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(oxan-4-ylmethyl)-1H-indazol-5-yl]methanone
CID 154431320
1,3-dihydroisoindol-2-yl-[6-hydroxy-3-(methoxymethyl)-1H-indazol-5-yl]methanone
CID 140554893
[6-hydroxy-3-(propan-2-yloxymethyl)-2H-indazol-5-yl]-[5-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3-dihydroisoindol-2-yl]methanone
CID 136636106

Frequently Asked Questions

What is the IUPAC name of 1-[[6-hydroxy-5-[5-[2-(propan-2-ylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[6-hydroxy-5-[5-[2-(propan-2-ylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]pyrrolidin-2-one (CID 140554861) is 1-[[6-hydroxy-5-[5-[2-(propan-2-ylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[6-hydroxy-5-[5-[2-(propan-2-ylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[6-hydroxy-5-[5-[2-(propan-2-ylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]pyrrolidin-2-one is CC(C)NCCOc1ccc2c(c1)CN(C(=O)c1cc3c(CN4CCCC4=O)n[nH]c3cc1O)C2.
What is the InChIKey of 1-[[6-hydroxy-5-[5-[2-(propan-2-ylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]pyrrolidin-2-one?
The InChIKey is WIZDRSCYQFMDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-16(2)27-7-9-35-19-6-5-17-13-31(14-18(17)10-19)26(34)21-11-20-22(12-24(21)32)28-29-23(20)15-30-8-3-4-25(30)33/h5-6,10-12,16,27,32H,3-4,7-9,13-15H2,1-2H3,(H,28,29).
What are the key properties of 1-[[6-hydroxy-5-[5-[2-(propan-2-ylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]pyrrolidin-2-one?
1-[[6-hydroxy-5-[5-[2-(propan-2-ylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]pyrrolidin-2-one has a molecular weight of 477.57 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-hydroxy-5-[5-[2-(propan-2-ylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 140554861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).