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

C27H34N4O4 — CID 154431320

IUPAC[5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(oxan-4-ylmethyl)-1H-indazol-5-yl]methanone
SMILESCN(C)CCCOc1ccc2c(c1)CN(C(=O)c1cc3c(CC4CCOCC4)n[nH]c3cc1O)C2
InChIInChI=1S/C27H34N4O4/c1-30(2)8-3-9-35-21-5-4-19-16-31(17-20(19)13-21)27(33)23-14-22-24(12-18-6-10-34-11-7-18)28-29-25(22)15-26(23)32/h4-5,13-15,18,32H,3,6-12,16-17H2,1-2H3,(H,28,29)
InChIKeyKKLHYDIDGKBBHJ-UHFFFAOYSA-N
MW478.59 g/mol
LogP3.72
Rot. Bonds8

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

[5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(oxan-4-ylmethyl)-1H-indazol-5-yl]methanone (PubChem CID 154431320) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is [5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(oxan-4-ylmethyl)-1H-indazol-5-yl]methanone.

Molecular Properties

Compound Name[5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(oxan-4-ylmethyl)-1H-indazol-5-yl]methanone
PubChem CID154431320
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Name[5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(oxan-4-ylmethyl)-1H-indazol-5-yl]methanone
SMILESCN(C)CCCOc1ccc2c(c1)CN(C(=O)c1cc3c(CC4CCOCC4)n[nH]c3cc1O)C2
InChIInChI=1S/C27H34N4O4/c1-30(2)8-3-9-35-21-5-4-19-16-31(17-20(19)13-21)27(33)23-14-22-24(12-18-6-10-34-11-7-18)28-29-25(22)15-26(23)32/h4-5,13-15,18,32H,3,6-12,16-17H2,1-2H3,(H,28,29)
InChIKeyKKLHYDIDGKBBHJ-UHFFFAOYSA-N
XLogP3.72
TPSA90.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(oxan-4-ylmethyl)-1H-indazol-5-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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
1,3-dihydroisoindol-2-yl-[6-hydroxy-3-(oxan-4-ylmethyl)-1H-indazol-5-yl]methanone
CID 140554815
[3-(cyclopentylmethyl)-6-hydroxy-2H-indazol-5-yl]-[5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindol-2-yl]methanone
CID 135960018
[5-[2-[ethyl(methyl)amino]ethoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(piperidin-1-ylmethyl)-1H-indazol-5-yl]methanone
CID 140554838
[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-[[6-hydroxy-5-[5-[2-(propan-2-ylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]pyrrolidin-2-one
CID 140554861
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
(3-butyl-6-hydroxy-1H-indazol-5-yl)-(1,3-dihydroisoindol-2-yl)methanone
CID 173065697
1,3-dihydroisoindol-2-yl-[6-hydroxy-3-(propan-2-yloxymethyl)-1H-indazol-5-yl]methanone
CID 140554944
1-[5-[5-[3-(dipropylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxyphenyl]ethanone
CID 143771227

Frequently Asked Questions

What is the IUPAC name of [5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(oxan-4-ylmethyl)-1H-indazol-5-yl]methanone?
The IUPAC name of [5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(oxan-4-ylmethyl)-1H-indazol-5-yl]methanone (CID 154431320) is [5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(oxan-4-ylmethyl)-1H-indazol-5-yl]methanone.
What is the SMILES notation for [5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(oxan-4-ylmethyl)-1H-indazol-5-yl]methanone?
The canonical SMILES for [5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(oxan-4-ylmethyl)-1H-indazol-5-yl]methanone is CN(C)CCCOc1ccc2c(c1)CN(C(=O)c1cc3c(CC4CCOCC4)n[nH]c3cc1O)C2.
What is the InChIKey of [5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(oxan-4-ylmethyl)-1H-indazol-5-yl]methanone?
The InChIKey is KKLHYDIDGKBBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-30(2)8-3-9-35-21-5-4-19-16-31(17-20(19)13-21)27(33)23-14-22-24(12-18-6-10-34-11-7-18)28-29-25(22)15-26(23)32/h4-5,13-15,18,32H,3,6-12,16-17H2,1-2H3,(H,28,29).
What are the key properties of [5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(oxan-4-ylmethyl)-1H-indazol-5-yl]methanone?
[5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(oxan-4-ylmethyl)-1H-indazol-5-yl]methanone has a molecular weight of 478.59 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindol-2-yl]-[6-hydroxy-3-(oxan-4-ylmethyl)-1H-indazol-5-yl]methanone is sourced from PubChem (CID 154431320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).