1,5-bis[[5-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3,4-oxadiazol-2-yl]methylamino]-3-morpholin-4-ylpentane-2,4-diol

C45H43N13O5 — CID 91052854

IUPAC1,5-bis[[5-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3,4-oxadiazol-2-yl]methylamino]-3-morpholin-4-ylpentane-2,4-diol
SMILESOC(CNCc1nnc(-c2cc(-c3cccc4[nH]ccc34)cc3[nH]ncc23)o1)C(C(O)CNCc1nnc(-c2cc(-c3cccc4[nH]ccc34)cc3[nH]ncc23)o1)N1CCOCC1
InChIInChI=1S/C45H43N13O5/c59-39(21-46-23-41-54-56-44(62-41)31-15-25(17-37-33(31)19-50-52-37)27-3-1-5-35-29(27)7-9-48-35)43(58-11-13-61-14-12-58)40(60)22-47-24-42-55-57-45(63-42)32-16-26(18-38-34(32)20-51-53-38)28-4-2-6-36-30(28)8-10-49-36/h1-10,15-20,39-40,43,46-49,59-60H,11-14,21-24H2,(H,50,52)(H,51,53)
InChIKeyQURRBPPYDMTHGO-UHFFFAOYSA-N
MW845.93 g/mol
LogP5.14
Rot. Bonds15

About 1,5-bis[[5-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3,4-oxadiazol-2-yl]methylamino]-3-morpholin-4-ylpentane-2,4-diol

1,5-bis[[5-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3,4-oxadiazol-2-yl]methylamino]-3-morpholin-4-ylpentane-2,4-diol (PubChem CID 91052854) has the molecular formula C45H43N13O5 and a molecular weight of 845.93 g/mol. Its IUPAC name is 1,5-bis[[5-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3,4-oxadiazol-2-yl]methylamino]-3-morpholin-4-ylpentane-2,4-diol.

Molecular Properties

Compound Name1,5-bis[[5-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3,4-oxadiazol-2-yl]methylamino]-3-morpholin-4-ylpentane-2,4-diol
PubChem CID91052854
Molecular FormulaC45H43N13O5
Molecular Weight845.93 g/mol
Exact Mass845.35
IUPAC Name1,5-bis[[5-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3,4-oxadiazol-2-yl]methylamino]-3-morpholin-4-ylpentane-2,4-diol
SMILESOC(CNCc1nnc(-c2cc(-c3cccc4[nH]ccc34)cc3[nH]ncc23)o1)C(C(O)CNCc1nnc(-c2cc(-c3cccc4[nH]ccc34)cc3[nH]ncc23)o1)N1CCOCC1
InChIInChI=1S/C45H43N13O5/c59-39(21-46-23-41-54-56-44(62-41)31-15-25(17-37-33(31)19-50-52-37)27-3-1-5-35-29(27)7-9-48-35)43(58-11-13-61-14-12-58)40(60)22-47-24-42-55-57-45(63-42)32-16-26(18-38-34(32)20-51-53-38)28-4-2-6-36-30(28)8-10-49-36/h1-10,15-20,39-40,43,46-49,59-60H,11-14,21-24H2,(H,50,52)(H,51,53)
InChIKeyQURRBPPYDMTHGO-UHFFFAOYSA-N
XLogP5.14
TPSA243.77 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500845.93
LogP ≤ 55.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze 1,5-bis[[5-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3,4-oxadiazol-2-yl]methylamino]-3-morpholin-4-ylpentane-2,4-diol with MolForge

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Related Compounds

Nemiralisib
CID 49784002
2-(6-(1H-Indol-4-yl)-1H-indazol-4-yl)-5-((4-isopropylpiperazin-1-yl)methyl)oxazole hydrochloride
CID 49784084
4-(5-{[(2R,6S)-2,6-Dimethyl-4-morpholinyl]methyl}-1,3,4-oxadiazol-2-yl)-6-(1H-indol-4-yl)-1H-indazole
CID 66776828
Nemiralisib Succinate
CID 124220583
2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3,4-oxadiazole
CID 66776937
N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(3-phenylmethoxypiperidin-1-yl)methyl]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67159162
2,4-difluoro-N-[5-[4-[5-[[(2-hydroxy-3-morpholin-4-ylpropyl)amino]methyl]-1,3,4-oxadiazol-2-yl]-1H-indazol-6-yl]-2-methyl-3-pyridinyl]benzenesulfonamide
CID 68058337
N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[(3-phenylmethoxypiperidin-1-yl)methyl]pyridine-2-carboxamide
CID 44540409
6-(1H-Indol-4-yl)-4-[5-(4-morpholinylmethyl)-1,3,4-oxadiazol-2-yl]-1H-indazole
CID 46892523
2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 46917597
4-(5-{[(2R,6S)-2,6-Dimethyl-4-morpholinyl]methyl}-1,3-oxazol-2-yl)-6-(1H-indol-4-yl)-1H-indazole
CID 49783927
6-(1H-indol-4-yl)-4-(5-(morpholinomethyl)oxazol-2-yl)-1h-indazole
CID 49784003

Frequently Asked Questions

What is the IUPAC name of 1,5-bis[[5-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3,4-oxadiazol-2-yl]methylamino]-3-morpholin-4-ylpentane-2,4-diol?
The IUPAC name of 1,5-bis[[5-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3,4-oxadiazol-2-yl]methylamino]-3-morpholin-4-ylpentane-2,4-diol (CID 91052854) is 1,5-bis[[5-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3,4-oxadiazol-2-yl]methylamino]-3-morpholin-4-ylpentane-2,4-diol.
What is the SMILES notation for 1,5-bis[[5-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3,4-oxadiazol-2-yl]methylamino]-3-morpholin-4-ylpentane-2,4-diol?
The canonical SMILES for 1,5-bis[[5-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3,4-oxadiazol-2-yl]methylamino]-3-morpholin-4-ylpentane-2,4-diol is OC(CNCc1nnc(-c2cc(-c3cccc4[nH]ccc34)cc3[nH]ncc23)o1)C(C(O)CNCc1nnc(-c2cc(-c3cccc4[nH]ccc34)cc3[nH]ncc23)o1)N1CCOCC1.
What is the InChIKey of 1,5-bis[[5-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3,4-oxadiazol-2-yl]methylamino]-3-morpholin-4-ylpentane-2,4-diol?
The InChIKey is QURRBPPYDMTHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43N13O5/c59-39(21-46-23-41-54-56-44(62-41)31-15-25(17-37-33(31)19-50-52-37)27-3-1-5-35-29(27)7-9-48-35)43(58-11-13-61-14-12-58)40(60)22-47-24-42-55-57-45(63-42)32-16-26(18-38-34(32)20-51-53-38)28-4-2-6-36-30(28)8-10-49-36/h1-10,15-20,39-40,43,46-49,59-60H,11-14,21-24H2,(H,50,52)(H,51,53).
What are the key properties of 1,5-bis[[5-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3,4-oxadiazol-2-yl]methylamino]-3-morpholin-4-ylpentane-2,4-diol?
1,5-bis[[5-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3,4-oxadiazol-2-yl]methylamino]-3-morpholin-4-ylpentane-2,4-diol has a molecular weight of 845.93 g/mol, XLogP of 5.14, 15 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[[5-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3,4-oxadiazol-2-yl]methylamino]-3-morpholin-4-ylpentane-2,4-diol is sourced from PubChem (CID 91052854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).