benzyl N-[3-[[4-[2-(oxan-2-yl)-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]methyl]oxetan-3-yl]carbamate

C37H41N7O6 — CID 139348398

IUPACbenzyl N-[3-[[4-[2-(oxan-2-yl)-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]methyl]oxetan-3-yl]carbamate
SMILESO=C(NC1(COc2ccc(-c3nc(Nc4ccc5c(cnn5C5CCCCO5)c4)nn3C3CCCCO3)cc2)COC1)OCc1ccccc1
InChIInChI=1S/C37H41N7O6/c45-36(49-22-26-8-2-1-3-9-26)41-37(23-46-24-37)25-50-30-15-12-27(13-16-30)34-40-35(42-44(34)33-11-5-7-19-48-33)39-29-14-17-31-28(20-29)21-38-43(31)32-10-4-6-18-47-32/h1-3,8-9,12-17,20-21,32-33H,4-7,10-11,18-19,22-25H2,(H,39,42)(H,41,45)
InChIKeyDHBPIQSJVJQZPV-UHFFFAOYSA-N
MW679.78 g/mol
LogP6.51
Rot. Bonds11

About benzyl N-[3-[[4-[2-(oxan-2-yl)-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]methyl]oxetan-3-yl]carbamate

benzyl N-[3-[[4-[2-(oxan-2-yl)-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]methyl]oxetan-3-yl]carbamate (PubChem CID 139348398) has the molecular formula C37H41N7O6 and a molecular weight of 679.78 g/mol. Its IUPAC name is benzyl N-[3-[[4-[2-(oxan-2-yl)-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]methyl]oxetan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[[4-[2-(oxan-2-yl)-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]methyl]oxetan-3-yl]carbamate
PubChem CID139348398
Molecular FormulaC37H41N7O6
Molecular Weight679.78 g/mol
Exact Mass679.31
IUPAC Namebenzyl N-[3-[[4-[2-(oxan-2-yl)-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]methyl]oxetan-3-yl]carbamate
SMILESO=C(NC1(COc2ccc(-c3nc(Nc4ccc5c(cnn5C5CCCCO5)c4)nn3C3CCCCO3)cc2)COC1)OCc1ccccc1
InChIInChI=1S/C37H41N7O6/c45-36(49-22-26-8-2-1-3-9-26)41-37(23-46-24-37)25-50-30-15-12-27(13-16-30)34-40-35(42-44(34)33-11-5-7-19-48-33)39-29-14-17-31-28(20-29)21-38-43(31)32-10-4-6-18-47-32/h1-3,8-9,12-17,20-21,32-33H,4-7,10-11,18-19,22-25H2,(H,39,42)(H,41,45)
InChIKeyDHBPIQSJVJQZPV-UHFFFAOYSA-N
XLogP6.51
TPSA135.81 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.78
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze benzyl N-[3-[[4-[2-(oxan-2-yl)-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]methyl]oxetan-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[[4-[2-(oxan-2-yl)-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]methyl]oxetan-3-yl]carbamate?
The IUPAC name of benzyl N-[3-[[4-[2-(oxan-2-yl)-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]methyl]oxetan-3-yl]carbamate (CID 139348398) is benzyl N-[3-[[4-[2-(oxan-2-yl)-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]methyl]oxetan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[3-[[4-[2-(oxan-2-yl)-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]methyl]oxetan-3-yl]carbamate?
The canonical SMILES for benzyl N-[3-[[4-[2-(oxan-2-yl)-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]methyl]oxetan-3-yl]carbamate is O=C(NC1(COc2ccc(-c3nc(Nc4ccc5c(cnn5C5CCCCO5)c4)nn3C3CCCCO3)cc2)COC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-[[4-[2-(oxan-2-yl)-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]methyl]oxetan-3-yl]carbamate?
The InChIKey is DHBPIQSJVJQZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N7O6/c45-36(49-22-26-8-2-1-3-9-26)41-37(23-46-24-37)25-50-30-15-12-27(13-16-30)34-40-35(42-44(34)33-11-5-7-19-48-33)39-29-14-17-31-28(20-29)21-38-43(31)32-10-4-6-18-47-32/h1-3,8-9,12-17,20-21,32-33H,4-7,10-11,18-19,22-25H2,(H,39,42)(H,41,45).
What are the key properties of benzyl N-[3-[[4-[2-(oxan-2-yl)-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]methyl]oxetan-3-yl]carbamate?
benzyl N-[3-[[4-[2-(oxan-2-yl)-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]methyl]oxetan-3-yl]carbamate has a molecular weight of 679.78 g/mol, XLogP of 6.51, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[[4-[2-(oxan-2-yl)-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]methyl]oxetan-3-yl]carbamate is sourced from PubChem (CID 139348398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).