tert-butyl N-[(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-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

C36H48N10O4 — CID 135388964

IUPACtert-butyl N-[(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-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(N5CCCc6nc(-c7ccn(C)n7)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C36H48N10O4/c1-23-31(40-34(47)50-35(2,3)4)36(22-49-23)14-18-44(19-15-36)28-21-37-30-32(39-28)46(29-10-6-7-20-48-29)42-33(30)45-16-8-9-26-27(45)12-11-24(38-26)25-13-17-43(5)41-25/h11-13,17,21,23,29,31H,6-10,14-16,18-20,22H2,1-5H3,(H,40,47)/t23-,29?,31+/m0/s1
InChIKeyRWQVBQASECWHPE-VXHQAWRJSA-N
MW684.85 g/mol
LogP5.30
Rot. Bonds5

About tert-butyl N-[(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-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-[6-(1-methylpyrazol-3-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 135388964) has the molecular formula C36H48N10O4 and a molecular weight of 684.85 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-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-[6-(1-methylpyrazol-3-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 CID135388964
Molecular FormulaC36H48N10O4
Molecular Weight684.85 g/mol
Exact Mass684.39
IUPAC Nametert-butyl N-[(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-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(N5CCCc6nc(-c7ccn(C)n7)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C36H48N10O4/c1-23-31(40-34(47)50-35(2,3)4)36(22-49-23)14-18-44(19-15-36)28-21-37-30-32(39-28)46(29-10-6-7-20-48-29)42-33(30)45-16-8-9-26-27(45)12-11-24(38-26)25-13-17-43(5)41-25/h11-13,17,21,23,29,31H,6-10,14-16,18-20,22H2,1-5H3,(H,40,47)/t23-,29?,31+/m0/s1
InChIKeyRWQVBQASECWHPE-VXHQAWRJSA-N
XLogP5.30
TPSA137.58 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.85
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze tert-butyl N-[(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-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-[6-(1-methylpyrazol-3-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 135388964) is tert-butyl N-[(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-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-[6-(1-methylpyrazol-3-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-[6-(1-methylpyrazol-3-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(N5CCCc6nc(-c7ccn(C)n7)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-[6-(1-methylpyrazol-3-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 RWQVBQASECWHPE-VXHQAWRJSA-N. The full InChI is InChI=1S/C36H48N10O4/c1-23-31(40-34(47)50-35(2,3)4)36(22-49-23)14-18-44(19-15-36)28-21-37-30-32(39-28)46(29-10-6-7-20-48-29)42-33(30)45-16-8-9-26-27(45)12-11-24(38-26)25-13-17-43(5)41-25/h11-13,17,21,23,29,31H,6-10,14-16,18-20,22H2,1-5H3,(H,40,47)/t23-,29?,31+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-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-[6-(1-methylpyrazol-3-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 684.85 g/mol, XLogP of 5.30, 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-[6-(1-methylpyrazol-3-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 135388964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).