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

C35H45N9O4S — CID 135388436

IUPACtert-butyl N-[(3S,4S)-3-methyl-8-[1-(oxan-2-yl)-3-[6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(-c7nccs7)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C35H45N9O4S/c1-22-29(40-33(45)48-34(2,3)4)35(21-47-22)12-16-42(17-13-35)26-20-37-28-30(39-26)44(27-9-5-6-18-46-27)41-31(28)43-15-7-8-23-25(43)11-10-24(38-23)32-36-14-19-49-32/h10-11,14,19-20,22,27,29H,5-9,12-13,15-18,21H2,1-4H3,(H,40,45)/t22-,27?,29+/m0/s1
InChIKeyLAMMBNUXZCWPNQ-XMXZRQDBSA-N
MW687.87 g/mol
LogP6.03
Rot. Bonds5

About tert-butyl N-[(3S,4S)-3-methyl-8-[1-(oxan-2-yl)-3-[6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-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-[1-(oxan-2-yl)-3-[6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (PubChem CID 135388436) has the molecular formula C35H45N9O4S and a molecular weight of 687.87 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-3-methyl-8-[1-(oxan-2-yl)-3-[6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-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-[1-(oxan-2-yl)-3-[6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
PubChem CID135388436
Molecular FormulaC35H45N9O4S
Molecular Weight687.87 g/mol
Exact Mass687.33
IUPAC Nametert-butyl N-[(3S,4S)-3-methyl-8-[1-(oxan-2-yl)-3-[6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(-c7nccs7)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C35H45N9O4S/c1-22-29(40-33(45)48-34(2,3)4)35(21-47-22)12-16-42(17-13-35)26-20-37-28-30(39-26)44(27-9-5-6-18-46-27)41-31(28)43-15-7-8-23-25(43)11-10-24(38-23)32-36-14-19-49-32/h10-11,14,19-20,22,27,29H,5-9,12-13,15-18,21H2,1-4H3,(H,40,45)/t22-,27?,29+/m0/s1
InChIKeyLAMMBNUXZCWPNQ-XMXZRQDBSA-N
XLogP6.03
TPSA132.65 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500687.87
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze tert-butyl N-[(3S,4S)-3-methyl-8-[1-(oxan-2-yl)-3-[6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-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-[1-(oxan-2-yl)-3-[6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-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-[1-(oxan-2-yl)-3-[6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (CID 135388436) is tert-butyl N-[(3S,4S)-3-methyl-8-[1-(oxan-2-yl)-3-[6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-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-[1-(oxan-2-yl)-3-[6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-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-[1-(oxan-2-yl)-3-[6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-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(N5CCCc6nc(-c7nccs7)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-[1-(oxan-2-yl)-3-[6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The InChIKey is LAMMBNUXZCWPNQ-XMXZRQDBSA-N. The full InChI is InChI=1S/C35H45N9O4S/c1-22-29(40-33(45)48-34(2,3)4)35(21-47-22)12-16-42(17-13-35)26-20-37-28-30(39-26)44(27-9-5-6-18-46-27)41-31(28)43-15-7-8-23-25(43)11-10-24(38-23)32-36-14-19-49-32/h10-11,14,19-20,22,27,29H,5-9,12-13,15-18,21H2,1-4H3,(H,40,45)/t22-,27?,29+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-3-methyl-8-[1-(oxan-2-yl)-3-[6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-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-[1-(oxan-2-yl)-3-[6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate has a molecular weight of 687.87 g/mol, XLogP of 6.03, 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-[1-(oxan-2-yl)-3-[6-(1,3-thiazol-2-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is sourced from PubChem (CID 135388436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).