[6-hydroxy-3-(oxan-4-ylmethyl)-1H-indazol-5-yl]-[5-[2-(methylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone

C25H30N4O4 — CID 159037650

IUPAC[6-hydroxy-3-(oxan-4-ylmethyl)-1H-indazol-5-yl]-[5-[2-(methylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone
SMILESCNCCOc1ccc2c(c1)CN(C(=O)c1cc3c(CC4CCOCC4)n[nH]c3cc1O)C2
InChIInChI=1S/C25H30N4O4/c1-26-6-9-33-19-3-2-17-14-29(15-18(17)11-19)25(31)21-12-20-22(10-16-4-7-32-8-5-16)27-28-23(20)13-24(21)30/h2-3,11-13,16,26,30H,4-10,14-15H2,1H3,(H,27,28)
InChIKeyJVQQYIYJAMSVRI-UHFFFAOYSA-N
MW450.54 g/mol
LogP2.99
Rot. Bonds7

About [6-hydroxy-3-(oxan-4-ylmethyl)-1H-indazol-5-yl]-[5-[2-(methylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone

[6-hydroxy-3-(oxan-4-ylmethyl)-1H-indazol-5-yl]-[5-[2-(methylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone (PubChem CID 159037650) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is [6-hydroxy-3-(oxan-4-ylmethyl)-1H-indazol-5-yl]-[5-[2-(methylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone.

Molecular Properties

Compound Name[6-hydroxy-3-(oxan-4-ylmethyl)-1H-indazol-5-yl]-[5-[2-(methylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone
PubChem CID159037650
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name[6-hydroxy-3-(oxan-4-ylmethyl)-1H-indazol-5-yl]-[5-[2-(methylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone
SMILESCNCCOc1ccc2c(c1)CN(C(=O)c1cc3c(CC4CCOCC4)n[nH]c3cc1O)C2
InChIInChI=1S/C25H30N4O4/c1-26-6-9-33-19-3-2-17-14-29(15-18(17)11-19)25(31)21-12-20-22(10-16-4-7-32-8-5-16)27-28-23(20)13-24(21)30/h2-3,11-13,16,26,30H,4-10,14-15H2,1H3,(H,27,28)
InChIKeyJVQQYIYJAMSVRI-UHFFFAOYSA-N
XLogP2.99
TPSA99.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.99
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

[5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(oxan-4-ylmethyl)-1H-indazol-5-yl]methanone
CID 154431320
[3-(cyclopentylmethyl)-6-hydroxy-1H-indazol-5-yl]-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone
CID 140554930
1,3-dihydroisoindol-2-yl-[6-hydroxy-3-(oxan-4-ylmethyl)-1H-indazol-5-yl]methanone
CID 140554815
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
[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
[5-[2-[ethyl(methyl)amino]ethoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(piperidin-1-ylmethyl)-1H-indazol-5-yl]methanone
CID 140554838
[3-(cyclopentylmethyl)-6-hydroxy-2H-indazol-5-yl]-[5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindol-2-yl]methanone
CID 135960018
1,3-dihydroisoindol-2-yl-[6-hydroxy-3-(methoxymethyl)-1H-indazol-5-yl]methanone
CID 140554893
[6-hydroxy-3-(2-methylpropyl)-2H-indazol-5-yl]-[5-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]methanone
CID 136656646
1,3-dihydroisoindol-2-yl-[6-hydroxy-3-(propan-2-yloxymethyl)-1H-indazol-5-yl]methanone
CID 140554944
(3-butyl-6-hydroxy-1H-indazol-5-yl)-(1,3-dihydroisoindol-2-yl)methanone
CID 173065697
[3-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-6-hydroxy-1H-indazol-5-yl]-(5-fluoro-1,3-dihydroisoindol-2-yl)methanone
CID 140554904

Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-3-(oxan-4-ylmethyl)-1H-indazol-5-yl]-[5-[2-(methylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone?
The IUPAC name of [6-hydroxy-3-(oxan-4-ylmethyl)-1H-indazol-5-yl]-[5-[2-(methylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone (CID 159037650) is [6-hydroxy-3-(oxan-4-ylmethyl)-1H-indazol-5-yl]-[5-[2-(methylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone.
What is the SMILES notation for [6-hydroxy-3-(oxan-4-ylmethyl)-1H-indazol-5-yl]-[5-[2-(methylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone?
The canonical SMILES for [6-hydroxy-3-(oxan-4-ylmethyl)-1H-indazol-5-yl]-[5-[2-(methylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone is CNCCOc1ccc2c(c1)CN(C(=O)c1cc3c(CC4CCOCC4)n[nH]c3cc1O)C2.
What is the InChIKey of [6-hydroxy-3-(oxan-4-ylmethyl)-1H-indazol-5-yl]-[5-[2-(methylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone?
The InChIKey is JVQQYIYJAMSVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-26-6-9-33-19-3-2-17-14-29(15-18(17)11-19)25(31)21-12-20-22(10-16-4-7-32-8-5-16)27-28-23(20)13-24(21)30/h2-3,11-13,16,26,30H,4-10,14-15H2,1H3,(H,27,28).
What are the key properties of [6-hydroxy-3-(oxan-4-ylmethyl)-1H-indazol-5-yl]-[5-[2-(methylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone?
[6-hydroxy-3-(oxan-4-ylmethyl)-1H-indazol-5-yl]-[5-[2-(methylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone has a molecular weight of 450.54 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-3-(oxan-4-ylmethyl)-1H-indazol-5-yl]-[5-[2-(methylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone is sourced from PubChem (CID 159037650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).