benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[6-[[6-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-2-carbonyl]amino]-3-pyridinyl]triazol-1-yl]piperidine-1-carboxylate

C39H44N10O6 — CID 156867592

IUPACbenzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[6-[[6-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-2-carbonyl]amino]-3-pyridinyl]triazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1CC(n2cc(-c3ccc(NC(=O)c4cccc(-c5ccnn5C5CCCCO5)n4)nc3)nn2)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C39H44N10O6/c1-39(2,3)55-37(51)42-28-20-29(23-47(22-28)38(52)54-25-26-10-5-4-6-11-26)48-24-32(45-46-48)27-15-16-34(40-21-27)44-36(50)31-13-9-12-30(43-31)33-17-18-41-49(33)35-14-7-8-19-53-35/h4-6,9-13,15-18,21,24,28-29,35H,7-8,14,19-20,22-23,25H2,1-3H3,(H,42,51)(H,40,44,50)
InChIKeyZXYFCLIAMUHGFV-UHFFFAOYSA-N
MW748.85 g/mol
LogP6.03
Rot. Bonds9

About benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[6-[[6-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-2-carbonyl]amino]-3-pyridinyl]triazol-1-yl]piperidine-1-carboxylate

benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[6-[[6-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-2-carbonyl]amino]-3-pyridinyl]triazol-1-yl]piperidine-1-carboxylate (PubChem CID 156867592) has the molecular formula C39H44N10O6 and a molecular weight of 748.85 g/mol. Its IUPAC name is benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[6-[[6-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-2-carbonyl]amino]-3-pyridinyl]triazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[6-[[6-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-2-carbonyl]amino]-3-pyridinyl]triazol-1-yl]piperidine-1-carboxylate
PubChem CID156867592
Molecular FormulaC39H44N10O6
Molecular Weight748.85 g/mol
Exact Mass748.34
IUPAC Namebenzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[6-[[6-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-2-carbonyl]amino]-3-pyridinyl]triazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1CC(n2cc(-c3ccc(NC(=O)c4cccc(-c5ccnn5C5CCCCO5)n4)nc3)nn2)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C39H44N10O6/c1-39(2,3)55-37(51)42-28-20-29(23-47(22-28)38(52)54-25-26-10-5-4-6-11-26)48-24-32(45-46-48)27-15-16-34(40-21-27)44-36(50)31-13-9-12-30(43-31)33-17-18-41-49(33)35-14-7-8-19-53-35/h4-6,9-13,15-18,21,24,28-29,35H,7-8,14,19-20,22-23,25H2,1-3H3,(H,42,51)(H,40,44,50)
InChIKeyZXYFCLIAMUHGFV-UHFFFAOYSA-N
XLogP6.03
TPSA180.51 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.85
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[6-[[6-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-2-carbonyl]amino]-3-pyridinyl]triazol-1-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[6-[[6-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-2-carbonyl]amino]-3-pyridinyl]triazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[6-[[6-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-2-carbonyl]amino]-3-pyridinyl]triazol-1-yl]piperidine-1-carboxylate (CID 156867592) is benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[6-[[6-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-2-carbonyl]amino]-3-pyridinyl]triazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[6-[[6-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-2-carbonyl]amino]-3-pyridinyl]triazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[6-[[6-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-2-carbonyl]amino]-3-pyridinyl]triazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)NC1CC(n2cc(-c3ccc(NC(=O)c4cccc(-c5ccnn5C5CCCCO5)n4)nc3)nn2)CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[6-[[6-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-2-carbonyl]amino]-3-pyridinyl]triazol-1-yl]piperidine-1-carboxylate?
The InChIKey is ZXYFCLIAMUHGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N10O6/c1-39(2,3)55-37(51)42-28-20-29(23-47(22-28)38(52)54-25-26-10-5-4-6-11-26)48-24-32(45-46-48)27-15-16-34(40-21-27)44-36(50)31-13-9-12-30(43-31)33-17-18-41-49(33)35-14-7-8-19-53-35/h4-6,9-13,15-18,21,24,28-29,35H,7-8,14,19-20,22-23,25H2,1-3H3,(H,42,51)(H,40,44,50).
What are the key properties of benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[6-[[6-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-2-carbonyl]amino]-3-pyridinyl]triazol-1-yl]piperidine-1-carboxylate?
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[6-[[6-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-2-carbonyl]amino]-3-pyridinyl]triazol-1-yl]piperidine-1-carboxylate has a molecular weight of 748.85 g/mol, XLogP of 6.03, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[6-[[6-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-2-carbonyl]amino]-3-pyridinyl]triazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 156867592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).