tert-butyl N-[(3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate

C37H50N10O4 — CID 142484409

IUPACtert-butyl N-[(3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CC[C@H](C)c6nc(-c7cnn(C)c7)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C37H50N10O4/c1-23-12-15-46(27-11-10-26(40-30(23)27)25-19-39-44(6)21-25)34-31-33(47(43-34)29-9-7-8-18-49-29)41-28(20-38-31)45-16-13-37(14-17-45)22-50-24(2)32(37)42-35(48)51-36(3,4)5/h10-11,19-21,23-24,29,32H,7-9,12-18,22H2,1-6H3,(H,42,48)/t23-,24-,29?,32+/m0/s1
InChIKeyAYMYDSKAQPCMTG-IPPBADOXSA-N
MW698.87 g/mol
LogP5.86
Rot. Bonds5

About tert-butyl N-[(3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate

tert-butyl N-[(3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (PubChem CID 142484409) has the molecular formula C37H50N10O4 and a molecular weight of 698.87 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
PubChem CID142484409
Molecular FormulaC37H50N10O4
Molecular Weight698.87 g/mol
Exact Mass698.40
IUPAC Nametert-butyl N-[(3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CC[C@H](C)c6nc(-c7cnn(C)c7)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C37H50N10O4/c1-23-12-15-46(27-11-10-26(40-30(23)27)25-19-39-44(6)21-25)34-31-33(47(43-34)29-9-7-8-18-49-29)41-28(20-38-31)45-16-13-37(14-17-45)22-50-24(2)32(37)42-35(48)51-36(3,4)5/h10-11,19-21,23-24,29,32H,7-9,12-18,22H2,1-6H3,(H,42,48)/t23-,24-,29?,32+/m0/s1
InChIKeyAYMYDSKAQPCMTG-IPPBADOXSA-N
XLogP5.86
TPSA137.58 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.87
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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

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Related Compounds

methyl 4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-(4-(3-pyridin-3-ylureido)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 25261555
methyl 4-(4-(2-methylmorpholino)-6-(4-(3-pyridin-3-ylureido)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 44605791
methyl 4-(4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6-(4-(3-pyridin-3-ylureido)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate
CID 45482923
US10023576, Example 11
CID 132209468
1-ethyl-3-[4-[1-methyl-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]urea
CID 51355621
US10023576, Example 65
CID 130362892
(3S,4S)-8-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 135388643
3-[5-[8-morpholin-4-yl-2-(2-quinolin-2-ylethyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 136927882
N-(tetrahydrofuran-2-ylmethyl)-4-(4-{3-[3-({[(2,2,2-trifluoroethyl)amino]carbonyl}amino)phenyl]imidazo[1,2-b]pyridazin-7-yl}-1H-pyrazol-1-yl)piperidine-1-carboxamide
CID 57388123
1-[3-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3-[(2R)-5-phenylpentan-2-yl]urea
CID 66559198
US9266891, III-51
CID 76070952
(S)-3-(3-((1,5-naphthyridin-4-yl)amino)-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-5,5-dimethyl-4-phenyloxazolidin-2-one
CID 89815238

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (CID 142484409) is tert-butyl N-[(3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is C[C@@H]1OCC2(CCN(c3cnc4c(N5CC[C@H](C)c6nc(-c7cnn(C)c7)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The InChIKey is AYMYDSKAQPCMTG-IPPBADOXSA-N. The full InChI is InChI=1S/C37H50N10O4/c1-23-12-15-46(27-11-10-26(40-30(23)27)25-19-39-44(6)21-25)34-31-33(47(43-34)29-9-7-8-18-49-29)41-28(20-38-31)45-16-13-37(14-17-45)22-50-24(2)32(37)42-35(48)51-36(3,4)5/h10-11,19-21,23-24,29,32H,7-9,12-18,22H2,1-6H3,(H,42,48)/t23-,24-,29?,32+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
tert-butyl N-[(3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate has a molecular weight of 698.87 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-3-methyl-8-[3-[(4S)-4-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is sourced from PubChem (CID 142484409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).