methyl 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazole-7-carboxylate

C29H25N3O4 — CID 170025918

IUPACmethyl 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazole-7-carboxylate
SMILESCOC(=O)c1cccc2c(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)nn(C)c12
InChIInChI=1S/C29H25N3O4/c1-32-27-22(14-9-15-24(27)29(33)34-2)26(31-32)23-16-17-25(35-18-20-10-5-3-6-11-20)30-28(23)36-19-21-12-7-4-8-13-21/h3-17H,18-19H2,1-2H3
InChIKeyHYCUJABXZKUPBA-UHFFFAOYSA-N
MW479.54 g/mol
LogP5.58
Rot. Bonds8

About methyl 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazole-7-carboxylate

methyl 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazole-7-carboxylate (PubChem CID 170025918) has the molecular formula C29H25N3O4 and a molecular weight of 479.54 g/mol. Its IUPAC name is methyl 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazole-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazole-7-carboxylate
PubChem CID170025918
Molecular FormulaC29H25N3O4
Molecular Weight479.54 g/mol
Exact Mass479.18
IUPAC Namemethyl 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazole-7-carboxylate
SMILESCOC(=O)c1cccc2c(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)nn(C)c12
InChIInChI=1S/C29H25N3O4/c1-32-27-22(14-9-15-24(27)29(33)34-2)26(31-32)23-16-17-25(35-18-20-10-5-3-6-11-20)30-28(23)36-19-21-12-7-4-8-13-21/h3-17H,18-19H2,1-2H3
InChIKeyHYCUJABXZKUPBA-UHFFFAOYSA-N
XLogP5.58
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.54
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazole-7-carbaldehyde
CID 170433632
CID 177198275
CID 177198275
3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-7-(4-bromo-2-methylphenyl)-1-methylindazole
CID 177364507
3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-7-fluoro-1-methylindazole
CID 170322126
3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-ol
CID 170321681
benzyl 4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]pyrrolidin-3-yl]methyl]piperidine-1-carboxylate
CID 170629828
4-[(1R)-1-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]-1-hydroxyethyl]piperidine-1-carboxylic acid
CID 170433417
tert-butyl (3R)-3-[[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]amino]methyl]piperidine-1-carboxylate
CID 170629775
tert-butyl 7-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]amino]-2-azaspiro[3.5]nonane-2-carboxylate
CID 170432512
3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-amine
CID 170321835
benzyl 4-[(1S)-1-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]-1-hydroxyethyl]piperidine-1-carboxylate
CID 170617044
tert-butyl 8-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]amino]-2-azaspiro[4.5]decane-2-carboxylate
CID 170433468

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazole-7-carboxylate?
The IUPAC name of methyl 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazole-7-carboxylate (CID 170025918) is methyl 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazole-7-carboxylate.
What is the SMILES notation for methyl 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazole-7-carboxylate?
The canonical SMILES for methyl 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazole-7-carboxylate is COC(=O)c1cccc2c(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)nn(C)c12.
What is the InChIKey of methyl 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazole-7-carboxylate?
The InChIKey is HYCUJABXZKUPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O4/c1-32-27-22(14-9-15-24(27)29(33)34-2)26(31-32)23-16-17-25(35-18-20-10-5-3-6-11-20)30-28(23)36-19-21-12-7-4-8-13-21/h3-17H,18-19H2,1-2H3.
What are the key properties of methyl 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazole-7-carboxylate?
methyl 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazole-7-carboxylate has a molecular weight of 479.54 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazole-7-carboxylate is sourced from PubChem (CID 170025918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).