tert-butyl 4-[5-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]piperazine-1-carboxylate

C41H60N10O6 — CID 135388381

IUPACtert-butyl 4-[5-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]piperazine-1-carboxylate
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(N7CCN(C(=O)OC(C)(C)C)CC7)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C41H60N10O6/c1-27-34(45-37(52)56-39(2,3)4)41(26-55-27)15-18-47(19-16-41)31-25-42-33-35(44-31)51(32-12-8-9-24-54-32)46-36(33)50-17-10-11-28-29(50)13-14-30(43-28)48-20-22-49(23-21-48)38(53)57-40(5,6)7/h13-14,25,27,32,34H,8-12,15-24,26H2,1-7H3,(H,45,52)/t27-,32?,34+/m0/s1
InChIKeyZCHVYZKIGHJBAT-REFGRHCHSA-N
MW788.99 g/mol
LogP5.96
Rot. Bonds5

About tert-butyl 4-[5-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]piperazine-1-carboxylate (PubChem CID 135388381) has the molecular formula C41H60N10O6 and a molecular weight of 788.99 g/mol. Its IUPAC name is tert-butyl 4-[5-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]piperazine-1-carboxylate
PubChem CID135388381
Molecular FormulaC41H60N10O6
Molecular Weight788.99 g/mol
Exact Mass788.47
IUPAC Nametert-butyl 4-[5-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]piperazine-1-carboxylate
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(N7CCN(C(=O)OC(C)(C)C)CC7)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C41H60N10O6/c1-27-34(45-37(52)56-39(2,3)4)41(26-55-27)15-18-47(19-16-41)31-25-42-33-35(44-31)51(32-12-8-9-24-54-32)46-36(33)50-17-10-11-28-29(50)13-14-30(43-28)48-20-22-49(23-21-48)38(53)57-40(5,6)7/h13-14,25,27,32,34H,8-12,15-24,26H2,1-7H3,(H,45,52)/t27-,32?,34+/m0/s1
InChIKeyZCHVYZKIGHJBAT-REFGRHCHSA-N
XLogP5.96
TPSA152.54 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.99
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze tert-butyl 4-[5-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]piperazine-1-carboxylate (CID 135388381) is tert-butyl 4-[5-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]piperazine-1-carboxylate is C[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(N7CCN(C(=O)OC(C)(C)C)CC7)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[5-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]piperazine-1-carboxylate?
The InChIKey is ZCHVYZKIGHJBAT-REFGRHCHSA-N. The full InChI is InChI=1S/C41H60N10O6/c1-27-34(45-37(52)56-39(2,3)4)41(26-55-27)15-18-47(19-16-41)31-25-42-33-35(44-31)51(32-12-8-9-24-54-32)46-36(33)50-17-10-11-28-29(50)13-14-30(43-28)48-20-22-49(23-21-48)38(53)57-40(5,6)7/h13-14,25,27,32,34H,8-12,15-24,26H2,1-7H3,(H,45,52)/t27-,32?,34+/m0/s1.
What are the key properties of tert-butyl 4-[5-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]piperazine-1-carboxylate has a molecular weight of 788.99 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 135388381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).