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

C27H34N4O3 — CID 135960018

IUPAC[3-(cyclopentylmethyl)-6-hydroxy-2H-indazol-5-yl]-[5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindol-2-yl]methanone
SMILESCN(C)CCCOc1ccc2c(c1)CN(C(=O)c1cc3c(CC4CCCC4)[nH]nc3cc1O)C2
InChIInChI=1S/C27H34N4O3/c1-30(2)10-5-11-34-21-9-8-19-16-31(17-20(19)13-21)27(33)23-14-22-24(12-18-6-3-4-7-18)28-29-25(22)15-26(23)32/h8-9,13-15,18,32H,3-7,10-12,16-17H2,1-2H3,(H,28,29)
InChIKeyJIQIAMAVRQMCJB-UHFFFAOYSA-N
MW462.59 g/mol
LogP4.49
Rot. Bonds8

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

[3-(cyclopentylmethyl)-6-hydroxy-2H-indazol-5-yl]-[5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindol-2-yl]methanone (PubChem CID 135960018) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is [3-(cyclopentylmethyl)-6-hydroxy-2H-indazol-5-yl]-[5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindol-2-yl]methanone.

Molecular Properties

Compound Name[3-(cyclopentylmethyl)-6-hydroxy-2H-indazol-5-yl]-[5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindol-2-yl]methanone
PubChem CID135960018
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name[3-(cyclopentylmethyl)-6-hydroxy-2H-indazol-5-yl]-[5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindol-2-yl]methanone
SMILESCN(C)CCCOc1ccc2c(c1)CN(C(=O)c1cc3c(CC4CCCC4)[nH]nc3cc1O)C2
InChIInChI=1S/C27H34N4O3/c1-30(2)10-5-11-34-21-9-8-19-16-31(17-20(19)13-21)27(33)23-14-22-24(12-18-6-3-4-7-18)28-29-25(22)15-26(23)32/h8-9,13-15,18,32H,3-7,10-12,16-17H2,1-2H3,(H,28,29)
InChIKeyJIQIAMAVRQMCJB-UHFFFAOYSA-N
XLogP4.49
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(cyclohexylmethyl)-6-hydroxy-2H-indazol-5-yl]-(1,3-dihydroisoindol-2-yl)methanone
CID 135959853
[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
[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
[6-hydroxy-3-(2-methylpropyl)-2H-indazol-5-yl]-[5-(2-morpholin-4-ylethoxy)-1,3-dihydroisoindol-2-yl]methanone
CID 136656646
[6-hydroxy-3-(oxan-4-ylmethyl)-1H-indazol-5-yl]-[5-[2-(methylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone
CID 159037650
[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-butyl-6-hydroxy-2H-indazol-5-yl)-(5-chloro-1,3-dihydroisoindol-2-yl)methanone
CID 136636153
1-[5-[5-[3-(dipropylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxyphenyl]ethanone
CID 143771227
N-butyl-2,4-dihydroxy-N-methyl-5-(5-propoxy-1,3-dihydroisoindole-2-carbonyl)benzamide
CID 143771279
[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
2-[3-(cyclohexylmethyl)-6-hydroxy-2H-indazole-5-carbonyl]-N-ethyl-1,3-dihydroisoindole-1-carboxamide
CID 136635909

Frequently Asked Questions

What is the IUPAC name of [3-(cyclopentylmethyl)-6-hydroxy-2H-indazol-5-yl]-[5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindol-2-yl]methanone?
The IUPAC name of [3-(cyclopentylmethyl)-6-hydroxy-2H-indazol-5-yl]-[5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindol-2-yl]methanone (CID 135960018) is [3-(cyclopentylmethyl)-6-hydroxy-2H-indazol-5-yl]-[5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindol-2-yl]methanone.
What is the SMILES notation for [3-(cyclopentylmethyl)-6-hydroxy-2H-indazol-5-yl]-[5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindol-2-yl]methanone?
The canonical SMILES for [3-(cyclopentylmethyl)-6-hydroxy-2H-indazol-5-yl]-[5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindol-2-yl]methanone is CN(C)CCCOc1ccc2c(c1)CN(C(=O)c1cc3c(CC4CCCC4)[nH]nc3cc1O)C2.
What is the InChIKey of [3-(cyclopentylmethyl)-6-hydroxy-2H-indazol-5-yl]-[5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindol-2-yl]methanone?
The InChIKey is JIQIAMAVRQMCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-30(2)10-5-11-34-21-9-8-19-16-31(17-20(19)13-21)27(33)23-14-22-24(12-18-6-3-4-7-18)28-29-25(22)15-26(23)32/h8-9,13-15,18,32H,3-7,10-12,16-17H2,1-2H3,(H,28,29).
What are the key properties of [3-(cyclopentylmethyl)-6-hydroxy-2H-indazol-5-yl]-[5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindol-2-yl]methanone?
[3-(cyclopentylmethyl)-6-hydroxy-2H-indazol-5-yl]-[5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindol-2-yl]methanone has a molecular weight of 462.59 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclopentylmethyl)-6-hydroxy-2H-indazol-5-yl]-[5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindol-2-yl]methanone is sourced from PubChem (CID 135960018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).