tert-butyl 3-iodo-7-methyl-5-propan-2-yloxyindazole-1-carboxylate;4-[4-(4-methyl-6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]morpholine;(2-morpholin-4-yl-4-pyridinyl)boronic acid

C46H59BIN7O8 — CID 157467690

IUPACtert-butyl 3-iodo-7-methyl-5-propan-2-yloxyindazole-1-carboxylate;4-[4-(4-methyl-6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]morpholine;(2-morpholin-4-yl-4-pyridinyl)boronic acid
SMILESCc1cc(OC(C)C)cc2c(I)nn(C(=O)OC(C)(C)C)c12.Cc1cc(OC(C)C)cc2c1CN=C2c1ccnc(N2CCOCC2)c1.OB(O)c1ccnc(N2CCOCC2)c1
InChIInChI=1S/C21H25N3O2.C16H21IN2O3.C9H13BN2O3/c1-14(2)26-17-10-15(3)19-13-23-21(18(19)12-17)16-4-5-22-20(11-16)24-6-8-25-9-7-24;1-9(2)21-11-7-10(3)13-12(8-11)14(17)18-19(13)15(20)22-16(4,5)6;13-10(14)8-1-2-11-9(7-8)12-3-5-15-6-4-12/h4-5,10-12,14H,6-9,13H2,1-3H3;7-9H,1-6H3;1-2,7,13-14H,3-6H2
InChIKeyBURATHYIZJQRTD-UHFFFAOYSA-N
MW975.73 g/mol
LogP6.48
Rot. Bonds8

About tert-butyl 3-iodo-7-methyl-5-propan-2-yloxyindazole-1-carboxylate;4-[4-(4-methyl-6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]morpholine;(2-morpholin-4-yl-4-pyridinyl)boronic acid

tert-butyl 3-iodo-7-methyl-5-propan-2-yloxyindazole-1-carboxylate;4-[4-(4-methyl-6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]morpholine;(2-morpholin-4-yl-4-pyridinyl)boronic acid (PubChem CID 157467690) has the molecular formula C46H59BIN7O8 and a molecular weight of 975.73 g/mol. Its IUPAC name is tert-butyl 3-iodo-7-methyl-5-propan-2-yloxyindazole-1-carboxylate;4-[4-(4-methyl-6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]morpholine;(2-morpholin-4-yl-4-pyridinyl)boronic acid.

Molecular Properties

Compound Nametert-butyl 3-iodo-7-methyl-5-propan-2-yloxyindazole-1-carboxylate;4-[4-(4-methyl-6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]morpholine;(2-morpholin-4-yl-4-pyridinyl)boronic acid
PubChem CID157467690
Molecular FormulaC46H59BIN7O8
Molecular Weight975.73 g/mol
Exact Mass975.36
IUPAC Nametert-butyl 3-iodo-7-methyl-5-propan-2-yloxyindazole-1-carboxylate;4-[4-(4-methyl-6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]morpholine;(2-morpholin-4-yl-4-pyridinyl)boronic acid
SMILESCc1cc(OC(C)C)cc2c(I)nn(C(=O)OC(C)(C)C)c12.Cc1cc(OC(C)C)cc2c1CN=C2c1ccnc(N2CCOCC2)c1.OB(O)c1ccnc(N2CCOCC2)c1
InChIInChI=1S/C21H25N3O2.C16H21IN2O3.C9H13BN2O3/c1-14(2)26-17-10-15(3)19-13-23-21(18(19)12-17)16-4-5-22-20(11-16)24-6-8-25-9-7-24;1-9(2)21-11-7-10(3)13-12(8-11)14(17)18-19(13)15(20)22-16(4,5)6;13-10(14)8-1-2-11-9(7-8)12-3-5-15-6-4-12/h4-5,10-12,14H,6-9,13H2,1-3H3;7-9H,1-6H3;1-2,7,13-14H,3-6H2
InChIKeyBURATHYIZJQRTD-UHFFFAOYSA-N
XLogP6.48
TPSA166.12 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.73
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tert-butyl 3-iodo-7-methyl-5-propan-2-yloxyindazole-1-carboxylate;4-[4-(4-methyl-6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]morpholine;(2-morpholin-4-yl-4-pyridinyl)boronic acid 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

4-[4-(6-Fluoro-5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]morpholine
CID 90400880
4-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]morpholine;4-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]morpholine;2,2,2-trifluoroacetaldehyde
CID 157193446
3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole;2,2,2-trifluoroacetaldehyde
CID 161734031
Benzyl 4-[[4-fluoro-1-[[1-[4-[5-(1-methylcyclopropyl)oxy-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-pyridinyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 165136498
tert-butyl 4-[1-[3-[6-(3,6-dihydro-2H-pyran-4-yl)-3-pyridinyl]-1-(oxan-2-yl)indazol-5-yl]oxyethyl]-5-fluoropyrrolo[2,3-b]pyridine-1-carboxylate
CID 176331146
tert-butyl 4-[3-[(4R)-1-[(4-methoxyphenyl)methyl]-2-oxo-4-(trifluoromethyl)-4H-pyrido[2,3-d][1,3]oxazin-5-yl]-7-methylindazol-1-yl]piperidine-1-carboxylate
CID 178042949
4-[4-[5-(1-Methylcyclopropyl)oxy-1-tritylindazol-3-yl]-2-pyridinyl]morpholine
CID 90398946
Benzyl 2-methyl-4-[4-(5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 90400761
Tert-butyl 3-(2-morpholin-4-yl-4-pyridinyl)-6,7-dihydro-[1,4]dioxino[2,3-f]indazole-1-carboxylate
CID 90400792
3-[4-(5-Propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]-8-oxa-3-azabicyclo[3.2.1]octane
CID 90400865
3-[4-(5-Propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]-1,3-oxazolidin-2-one
CID 90401012
4-[4-(5-Propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]morpholine
CID 90401025

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-iodo-7-methyl-5-propan-2-yloxyindazole-1-carboxylate;4-[4-(4-methyl-6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]morpholine;(2-morpholin-4-yl-4-pyridinyl)boronic acid?
The IUPAC name of tert-butyl 3-iodo-7-methyl-5-propan-2-yloxyindazole-1-carboxylate;4-[4-(4-methyl-6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]morpholine;(2-morpholin-4-yl-4-pyridinyl)boronic acid (CID 157467690) is tert-butyl 3-iodo-7-methyl-5-propan-2-yloxyindazole-1-carboxylate;4-[4-(4-methyl-6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]morpholine;(2-morpholin-4-yl-4-pyridinyl)boronic acid.
What is the SMILES notation for tert-butyl 3-iodo-7-methyl-5-propan-2-yloxyindazole-1-carboxylate;4-[4-(4-methyl-6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]morpholine;(2-morpholin-4-yl-4-pyridinyl)boronic acid?
The canonical SMILES for tert-butyl 3-iodo-7-methyl-5-propan-2-yloxyindazole-1-carboxylate;4-[4-(4-methyl-6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]morpholine;(2-morpholin-4-yl-4-pyridinyl)boronic acid is Cc1cc(OC(C)C)cc2c(I)nn(C(=O)OC(C)(C)C)c12.Cc1cc(OC(C)C)cc2c1CN=C2c1ccnc(N2CCOCC2)c1.OB(O)c1ccnc(N2CCOCC2)c1.
What is the InChIKey of tert-butyl 3-iodo-7-methyl-5-propan-2-yloxyindazole-1-carboxylate;4-[4-(4-methyl-6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]morpholine;(2-morpholin-4-yl-4-pyridinyl)boronic acid?
The InChIKey is BURATHYIZJQRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2.C16H21IN2O3.C9H13BN2O3/c1-14(2)26-17-10-15(3)19-13-23-21(18(19)12-17)16-4-5-22-20(11-16)24-6-8-25-9-7-24;1-9(2)21-11-7-10(3)13-12(8-11)14(17)18-19(13)15(20)22-16(4,5)6;13-10(14)8-1-2-11-9(7-8)12-3-5-15-6-4-12/h4-5,10-12,14H,6-9,13H2,1-3H3;7-9H,1-6H3;1-2,7,13-14H,3-6H2.
What are the key properties of tert-butyl 3-iodo-7-methyl-5-propan-2-yloxyindazole-1-carboxylate;4-[4-(4-methyl-6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]morpholine;(2-morpholin-4-yl-4-pyridinyl)boronic acid?
tert-butyl 3-iodo-7-methyl-5-propan-2-yloxyindazole-1-carboxylate;4-[4-(4-methyl-6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]morpholine;(2-morpholin-4-yl-4-pyridinyl)boronic acid has a molecular weight of 975.73 g/mol, XLogP of 6.48, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-iodo-7-methyl-5-propan-2-yloxyindazole-1-carboxylate;4-[4-(4-methyl-6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]morpholine;(2-morpholin-4-yl-4-pyridinyl)boronic acid is sourced from PubChem (CID 157467690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).