(3-butyl-6-hydroxy-2H-indazol-5-yl)-(5-morpholin-4-yl-1,3-dihydroisoindol-2-yl)methanone

C24H28N4O3 — CID 136649997

IUPAC(3-butyl-6-hydroxy-2H-indazol-5-yl)-(5-morpholin-4-yl-1,3-dihydroisoindol-2-yl)methanone
SMILESCCCCc1[nH]nc2cc(O)c(C(=O)N3Cc4ccc(N5CCOCC5)cc4C3)cc12
InChIInChI=1S/C24H28N4O3/c1-2-3-4-21-19-12-20(23(29)13-22(19)26-25-21)24(30)28-14-16-5-6-18(11-17(16)15-28)27-7-9-31-10-8-27/h5-6,11-13,29H,2-4,7-10,14-15H2,1H3,(H,25,26)
InChIKeyKECOBVBSDIUDFI-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.60
Rot. Bonds5

About (3-butyl-6-hydroxy-2H-indazol-5-yl)-(5-morpholin-4-yl-1,3-dihydroisoindol-2-yl)methanone

(3-butyl-6-hydroxy-2H-indazol-5-yl)-(5-morpholin-4-yl-1,3-dihydroisoindol-2-yl)methanone (PubChem CID 136649997) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is (3-butyl-6-hydroxy-2H-indazol-5-yl)-(5-morpholin-4-yl-1,3-dihydroisoindol-2-yl)methanone.

Molecular Properties

Compound Name(3-butyl-6-hydroxy-2H-indazol-5-yl)-(5-morpholin-4-yl-1,3-dihydroisoindol-2-yl)methanone
PubChem CID136649997
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name(3-butyl-6-hydroxy-2H-indazol-5-yl)-(5-morpholin-4-yl-1,3-dihydroisoindol-2-yl)methanone
SMILESCCCCc1[nH]nc2cc(O)c(C(=O)N3Cc4ccc(N5CCOCC5)cc4C3)cc12
InChIInChI=1S/C24H28N4O3/c1-2-3-4-21-19-12-20(23(29)13-22(19)26-25-21)24(30)28-14-16-5-6-18(11-17(16)15-28)27-7-9-31-10-8-27/h5-6,11-13,29H,2-4,7-10,14-15H2,1H3,(H,25,26)
InChIKeyKECOBVBSDIUDFI-UHFFFAOYSA-N
XLogP3.60
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze (3-butyl-6-hydroxy-2H-indazol-5-yl)-(5-morpholin-4-yl-1,3-dihydroisoindol-2-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

[6-hydroxy-3-(2-methylpropyl)-2H-indazol-5-yl]-(5-morpholin-4-yl-1,3-dihydroisoindol-2-yl)methanone
CID 136641484
[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
(2,4-dihydroxy-5-propan-2-ylphenyl)-(7-morpholin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 143655097
2-[6-hydroxy-3-(3-methylbutyl)-2H-indazole-5-carbonyl]-N-[2-(methylamino)ethyl]-1,3-dihydroisoindole-5-carboxamide
CID 136655916
[3-(cyclohexylmethyl)-6-hydroxy-2H-indazol-5-yl]-(1,3-dihydroisoindol-2-yl)methanone
CID 135959853
[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
[3-(cyclopentylmethyl)-6-hydroxy-2H-indazol-5-yl]-[5-[3-(dimethylamino)propoxy]-1,3-dihydroisoindol-2-yl]methanone
CID 135960018
2-butoxy-5-morpholin-4-ylbenzoic acid
CID 70668670
[5-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dihydroisoindol-2-yl]-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)methanone
CID 143655168
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(4-piperidin-1-ylphenyl)-1,3-dihydroisoindol-2-yl]methanone
CID 58246131
(2-amino-6-morpholin-4-ylquinazolin-4-yl)-(1,3-dihydroisoindol-2-yl)methanone
CID 59483481

Frequently Asked Questions

What is the IUPAC name of (3-butyl-6-hydroxy-2H-indazol-5-yl)-(5-morpholin-4-yl-1,3-dihydroisoindol-2-yl)methanone?
The IUPAC name of (3-butyl-6-hydroxy-2H-indazol-5-yl)-(5-morpholin-4-yl-1,3-dihydroisoindol-2-yl)methanone (CID 136649997) is (3-butyl-6-hydroxy-2H-indazol-5-yl)-(5-morpholin-4-yl-1,3-dihydroisoindol-2-yl)methanone.
What is the SMILES notation for (3-butyl-6-hydroxy-2H-indazol-5-yl)-(5-morpholin-4-yl-1,3-dihydroisoindol-2-yl)methanone?
The canonical SMILES for (3-butyl-6-hydroxy-2H-indazol-5-yl)-(5-morpholin-4-yl-1,3-dihydroisoindol-2-yl)methanone is CCCCc1[nH]nc2cc(O)c(C(=O)N3Cc4ccc(N5CCOCC5)cc4C3)cc12.
What is the InChIKey of (3-butyl-6-hydroxy-2H-indazol-5-yl)-(5-morpholin-4-yl-1,3-dihydroisoindol-2-yl)methanone?
The InChIKey is KECOBVBSDIUDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-2-3-4-21-19-12-20(23(29)13-22(19)26-25-21)24(30)28-14-16-5-6-18(11-17(16)15-28)27-7-9-31-10-8-27/h5-6,11-13,29H,2-4,7-10,14-15H2,1H3,(H,25,26).
What are the key properties of (3-butyl-6-hydroxy-2H-indazol-5-yl)-(5-morpholin-4-yl-1,3-dihydroisoindol-2-yl)methanone?
(3-butyl-6-hydroxy-2H-indazol-5-yl)-(5-morpholin-4-yl-1,3-dihydroisoindol-2-yl)methanone has a molecular weight of 420.51 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-6-hydroxy-2H-indazol-5-yl)-(5-morpholin-4-yl-1,3-dihydroisoindol-2-yl)methanone is sourced from PubChem (CID 136649997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).