tert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-5-[2-[[6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-4-yl]piperidine-1-carboxylate

C44H56N14O6 — CID 129066883

IUPACtert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-5-[2-[[6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](c2cc(Nc3cc4n(n3)CCOC4C3C[C@H](c4cc(Nc5cc6n(n5)CCOC6)c5ncnn5c4)CN(C(=O)OC(C)(C)C)C3)c3ncnn3c2)C1
InChIInChI=1S/C44H56N14O6/c1-43(2,3)63-41(59)53-9-7-8-27(19-53)29-15-33(39-45-25-47-57(39)22-29)50-37-18-35-38(62-13-11-56(35)52-37)31-14-28(20-54(21-31)42(60)64-44(4,5)6)30-16-34(40-46-26-48-58(40)23-30)49-36-17-32-24-61-12-10-55(32)51-36/h15-18,22-23,25-28,31,38H,7-14,19-21,24H2,1-6H3,(H,49,51)(H,50,52)/t27-,28+,31?,38?/m1/s1
InChIKeyJGLXPVVUWWMGAM-DALQMXRUSA-N
MW877.02 g/mol
LogP6.41
Rot. Bonds7

About tert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-5-[2-[[6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-4-yl]piperidine-1-carboxylate

tert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-5-[2-[[6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-4-yl]piperidine-1-carboxylate (PubChem CID 129066883) has the molecular formula C44H56N14O6 and a molecular weight of 877.02 g/mol. Its IUPAC name is tert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-5-[2-[[6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-5-[2-[[6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-4-yl]piperidine-1-carboxylate
PubChem CID129066883
Molecular FormulaC44H56N14O6
Molecular Weight877.02 g/mol
Exact Mass876.45
IUPAC Nametert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-5-[2-[[6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](c2cc(Nc3cc4n(n3)CCOC4C3C[C@H](c4cc(Nc5cc6n(n5)CCOC6)c5ncnn5c4)CN(C(=O)OC(C)(C)C)C3)c3ncnn3c2)C1
InChIInChI=1S/C44H56N14O6/c1-43(2,3)63-41(59)53-9-7-8-27(19-53)29-15-33(39-45-25-47-57(39)22-29)50-37-18-35-38(62-13-11-56(35)52-37)31-14-28(20-54(21-31)42(60)64-44(4,5)6)30-16-34(40-46-26-48-58(40)23-30)49-36-17-32-24-61-12-10-55(32)51-36/h15-18,22-23,25-28,31,38H,7-14,19-21,24H2,1-6H3,(H,49,51)(H,50,52)/t27-,28+,31?,38?/m1/s1
InChIKeyJGLXPVVUWWMGAM-DALQMXRUSA-N
XLogP6.41
TPSA197.62 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.02
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze tert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-5-[2-[[6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-4-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-5-[2-[[6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-5-[2-[[6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-4-yl]piperidine-1-carboxylate (CID 129066883) is tert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-5-[2-[[6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-5-[2-[[6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-5-[2-[[6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-4-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](c2cc(Nc3cc4n(n3)CCOC4C3C[C@H](c4cc(Nc5cc6n(n5)CCOC6)c5ncnn5c4)CN(C(=O)OC(C)(C)C)C3)c3ncnn3c2)C1.
What is the InChIKey of tert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-5-[2-[[6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-4-yl]piperidine-1-carboxylate?
The InChIKey is JGLXPVVUWWMGAM-DALQMXRUSA-N. The full InChI is InChI=1S/C44H56N14O6/c1-43(2,3)63-41(59)53-9-7-8-27(19-53)29-15-33(39-45-25-47-57(39)22-29)50-37-18-35-38(62-13-11-56(35)52-37)31-14-28(20-54(21-31)42(60)64-44(4,5)6)30-16-34(40-46-26-48-58(40)23-30)49-36-17-32-24-61-12-10-55(32)51-36/h15-18,22-23,25-28,31,38H,7-14,19-21,24H2,1-6H3,(H,49,51)(H,50,52)/t27-,28+,31?,38?/m1/s1.
What are the key properties of tert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-5-[2-[[6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-4-yl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-5-[2-[[6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-4-yl]piperidine-1-carboxylate has a molecular weight of 877.02 g/mol, XLogP of 6.41, 7 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-5-[2-[[6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 129066883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).