2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carboxylic acid

C30H36N6O5 — CID 135992172

IUPAC2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carboxylic acid
SMILESCCN(Cc1cncc(-c2ccc3c(c2)c(-c2ncc(C(=O)O)[nH]2)nn3C2CCCCO2)c1C)C(=O)OC(C)(C)C
InChIInChI=1S/C30H36N6O5/c1-6-35(29(39)41-30(3,4)5)17-20-14-31-15-22(18(20)2)19-10-11-24-21(13-19)26(27-32-16-23(33-27)28(37)38)34-36(24)25-9-7-8-12-40-25/h10-11,13-16,25H,6-9,12,17H2,1-5H3,(H,32,33)(H,37,38)
InChIKeyBEHQJPHADSETCJ-UHFFFAOYSA-N
MW560.66 g/mol
LogP5.95
Rot. Bonds7

About 2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carboxylic acid

2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carboxylic acid (PubChem CID 135992172) has the molecular formula C30H36N6O5 and a molecular weight of 560.66 g/mol. Its IUPAC name is 2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carboxylic acid
PubChem CID135992172
Molecular FormulaC30H36N6O5
Molecular Weight560.66 g/mol
Exact Mass560.27
IUPAC Name2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carboxylic acid
SMILESCCN(Cc1cncc(-c2ccc3c(c2)c(-c2ncc(C(=O)O)[nH]2)nn3C2CCCCO2)c1C)C(=O)OC(C)(C)C
InChIInChI=1S/C30H36N6O5/c1-6-35(29(39)41-30(3,4)5)17-20-14-31-15-22(18(20)2)19-10-11-24-21(13-19)26(27-32-16-23(33-27)28(37)38)34-36(24)25-9-7-8-12-40-25/h10-11,13-16,25H,6-9,12,17H2,1-5H3,(H,32,33)(H,37,38)
InChIKeyBEHQJPHADSETCJ-UHFFFAOYSA-N
XLogP5.95
TPSA135.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.66
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carboxylic acid?
The IUPAC name of 2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carboxylic acid (CID 135992172) is 2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carboxylic acid is CCN(Cc1cncc(-c2ccc3c(c2)c(-c2ncc(C(=O)O)[nH]2)nn3C2CCCCO2)c1C)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carboxylic acid?
The InChIKey is BEHQJPHADSETCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O5/c1-6-35(29(39)41-30(3,4)5)17-20-14-31-15-22(18(20)2)19-10-11-24-21(13-19)26(27-32-16-23(33-27)28(37)38)34-36(24)25-9-7-8-12-40-25/h10-11,13-16,25H,6-9,12,17H2,1-5H3,(H,32,33)(H,37,38).
What are the key properties of 2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carboxylic acid?
2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carboxylic acid has a molecular weight of 560.66 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 135992172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).