tert-butyl N-[(3S,4S)-3-methyl-8-[3-[4-methyl-6-(methylcarbamoyl)-2,3-dihydroquinoxalin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate

C35H49N9O5 — CID 135388418

IUPACtert-butyl N-[(3S,4S)-3-methyl-8-[3-[4-methyl-6-(methylcarbamoyl)-2,3-dihydroquinoxalin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESCNC(=O)c1ccc2c(c1)N(C)CCN2c1nn(C2CCCCO2)c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4NC(=O)OC(C)(C)C)cnc12
InChIInChI=1S/C35H49N9O5/c1-22-29(39-33(46)49-34(2,3)4)35(21-48-22)12-14-42(15-13-35)26-20-37-28-30(38-26)44(27-9-7-8-18-47-27)40-31(28)43-17-16-41(6)25-19-23(32(45)36-5)10-11-24(25)43/h10-11,19-20,22,27,29H,7-9,12-18,21H2,1-6H3,(H,36,45)(H,39,46)/t22-,27?,29+/m0/s1
InChIKeyBCXNQXSALXOOGR-XMXZRQDBSA-N
MW675.84 g/mol
LogP4.37
Rot. Bonds5

About tert-butyl N-[(3S,4S)-3-methyl-8-[3-[4-methyl-6-(methylcarbamoyl)-2,3-dihydroquinoxalin-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-[4-methyl-6-(methylcarbamoyl)-2,3-dihydroquinoxalin-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 135388418) has the molecular formula C35H49N9O5 and a molecular weight of 675.84 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-3-methyl-8-[3-[4-methyl-6-(methylcarbamoyl)-2,3-dihydroquinoxalin-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-[4-methyl-6-(methylcarbamoyl)-2,3-dihydroquinoxalin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
PubChem CID135388418
Molecular FormulaC35H49N9O5
Molecular Weight675.84 g/mol
Exact Mass675.39
IUPAC Nametert-butyl N-[(3S,4S)-3-methyl-8-[3-[4-methyl-6-(methylcarbamoyl)-2,3-dihydroquinoxalin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESCNC(=O)c1ccc2c(c1)N(C)CCN2c1nn(C2CCCCO2)c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4NC(=O)OC(C)(C)C)cnc12
InChIInChI=1S/C35H49N9O5/c1-22-29(39-33(46)49-34(2,3)4)35(21-48-22)12-14-42(15-13-35)26-20-37-28-30(38-26)44(27-9-7-8-18-47-27)40-31(28)43-17-16-41(6)25-19-23(32(45)36-5)10-11-24(25)43/h10-11,19-20,22,27,29H,7-9,12-18,21H2,1-6H3,(H,36,45)(H,39,46)/t22-,27?,29+/m0/s1
InChIKeyBCXNQXSALXOOGR-XMXZRQDBSA-N
XLogP4.37
TPSA139.21 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.84
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[(3S,4S)-3-methyl-8-[3-[4-methyl-6-(methylcarbamoyl)-2,3-dihydroquinoxalin-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-3-methyl-8-[3-[4-methyl-6-(methylcarbamoyl)-2,3-dihydroquinoxalin-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-[4-methyl-6-(methylcarbamoyl)-2,3-dihydroquinoxalin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (CID 135388418) is tert-butyl N-[(3S,4S)-3-methyl-8-[3-[4-methyl-6-(methylcarbamoyl)-2,3-dihydroquinoxalin-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-[4-methyl-6-(methylcarbamoyl)-2,3-dihydroquinoxalin-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-[4-methyl-6-(methylcarbamoyl)-2,3-dihydroquinoxalin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is CNC(=O)c1ccc2c(c1)N(C)CCN2c1nn(C2CCCCO2)c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4NC(=O)OC(C)(C)C)cnc12.
What is the InChIKey of tert-butyl N-[(3S,4S)-3-methyl-8-[3-[4-methyl-6-(methylcarbamoyl)-2,3-dihydroquinoxalin-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 BCXNQXSALXOOGR-XMXZRQDBSA-N. The full InChI is InChI=1S/C35H49N9O5/c1-22-29(39-33(46)49-34(2,3)4)35(21-48-22)12-14-42(15-13-35)26-20-37-28-30(38-26)44(27-9-7-8-18-47-27)40-31(28)43-17-16-41(6)25-19-23(32(45)36-5)10-11-24(25)43/h10-11,19-20,22,27,29H,7-9,12-18,21H2,1-6H3,(H,36,45)(H,39,46)/t22-,27?,29+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-3-methyl-8-[3-[4-methyl-6-(methylcarbamoyl)-2,3-dihydroquinoxalin-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-[4-methyl-6-(methylcarbamoyl)-2,3-dihydroquinoxalin-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 675.84 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-3-methyl-8-[3-[4-methyl-6-(methylcarbamoyl)-2,3-dihydroquinoxalin-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 135388418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).