[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-5-tert-butyl-1-methylindazol-4-yl] N-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]carbamate

C59H52BrN7O6 — CID 169265797

IUPAC[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-5-tert-butyl-1-methylindazol-4-yl] N-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]carbamate
SMILESCn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(NC(=O)Oc3c(C(C)(C)C)c(Br)cc4c3c(-c3ccc(OCc5ccccc5)nc3OCc3ccccc3)nn4C)cc21
InChIInChI=1S/C59H52BrN7O6/c1-59(2,3)52-46(60)33-48-51(54(65-67(48)5)45-29-31-50(70-35-39-20-12-7-13-21-39)63-57(45)72-37-41-24-16-9-17-25-41)55(52)73-58(68)61-42-26-27-43-47(32-42)66(4)64-53(43)44-28-30-49(69-34-38-18-10-6-11-19-38)62-56(44)71-36-40-22-14-8-15-23-40/h6-33H,34-37H2,1-5H3,(H,61,68)
InChIKeyQLTZTTHOCGCRBE-UHFFFAOYSA-N
MW1035.01 g/mol
LogP13.57
Rot. Bonds16

About [3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-5-tert-butyl-1-methylindazol-4-yl] N-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]carbamate

[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-5-tert-butyl-1-methylindazol-4-yl] N-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]carbamate (PubChem CID 169265797) has the molecular formula C59H52BrN7O6 and a molecular weight of 1035.01 g/mol. Its IUPAC name is [3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-5-tert-butyl-1-methylindazol-4-yl] N-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]carbamate.

Molecular Properties

Compound Name[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-5-tert-butyl-1-methylindazol-4-yl] N-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]carbamate
PubChem CID169265797
Molecular FormulaC59H52BrN7O6
Molecular Weight1035.01 g/mol
Exact Mass1033.32
IUPAC Name[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-5-tert-butyl-1-methylindazol-4-yl] N-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]carbamate
SMILESCn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(NC(=O)Oc3c(C(C)(C)C)c(Br)cc4c3c(-c3ccc(OCc5ccccc5)nc3OCc3ccccc3)nn4C)cc21
InChIInChI=1S/C59H52BrN7O6/c1-59(2,3)52-46(60)33-48-51(54(65-67(48)5)45-29-31-50(70-35-39-20-12-7-13-21-39)63-57(45)72-37-41-24-16-9-17-25-41)55(52)73-58(68)61-42-26-27-43-47(32-42)66(4)64-53(43)44-28-30-49(69-34-38-18-10-6-11-19-38)62-56(44)71-36-40-22-14-8-15-23-40/h6-33H,34-37H2,1-5H3,(H,61,68)
InChIKeyQLTZTTHOCGCRBE-UHFFFAOYSA-N
XLogP13.57
TPSA136.67 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.01
LogP ≤ 513.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Related Compounds

3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-ol
CID 170321681
3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-amine
CID 170321835
5-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-1-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid
CID 170434661
tert-butyl 4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-methylamino]piperidine-1-carboxylate
CID 169265542
tert-butyl (6S,7S)-7-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-6-methyl-2-azaspiro[3.5]nonane-2-carboxylate
CID 170432961
4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-methylamino]piperidine-1-carboxylic acid
CID 170313756
tert-butyl N-[[(3S)-1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]piperidin-3-yl]methyl]carbamate
CID 170629833
3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-7-fluoro-1-methylindazole
CID 170322126
CID 177198275
CID 177198275
[(3R)-1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]pyrrolidin-3-yl]methanol
CID 170629428
[(2R,4R)-1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]-2-methylpiperidin-4-yl]-methylcarbamic acid
CID 170313754
methyl 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazole-7-carboxylate
CID 170025918

Frequently Asked Questions

What is the IUPAC name of [3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-5-tert-butyl-1-methylindazol-4-yl] N-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]carbamate?
The IUPAC name of [3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-5-tert-butyl-1-methylindazol-4-yl] N-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]carbamate (CID 169265797) is [3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-5-tert-butyl-1-methylindazol-4-yl] N-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]carbamate.
What is the SMILES notation for [3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-5-tert-butyl-1-methylindazol-4-yl] N-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]carbamate?
The canonical SMILES for [3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-5-tert-butyl-1-methylindazol-4-yl] N-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]carbamate is Cn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(NC(=O)Oc3c(C(C)(C)C)c(Br)cc4c3c(-c3ccc(OCc5ccccc5)nc3OCc3ccccc3)nn4C)cc21.
What is the InChIKey of [3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-5-tert-butyl-1-methylindazol-4-yl] N-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]carbamate?
The InChIKey is QLTZTTHOCGCRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H52BrN7O6/c1-59(2,3)52-46(60)33-48-51(54(65-67(48)5)45-29-31-50(70-35-39-20-12-7-13-21-39)63-57(45)72-37-41-24-16-9-17-25-41)55(52)73-58(68)61-42-26-27-43-47(32-42)66(4)64-53(43)44-28-30-49(69-34-38-18-10-6-11-19-38)62-56(44)71-36-40-22-14-8-15-23-40/h6-33H,34-37H2,1-5H3,(H,61,68).
What are the key properties of [3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-5-tert-butyl-1-methylindazol-4-yl] N-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]carbamate?
[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-5-tert-butyl-1-methylindazol-4-yl] N-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]carbamate has a molecular weight of 1035.01 g/mol, XLogP of 13.57, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-5-tert-butyl-1-methylindazol-4-yl] N-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]carbamate is sourced from PubChem (CID 169265797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).