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

C33H44N8O5 — CID 135388273

IUPACtert-butyl N-[(3S,4S)-8-[3-(6-formyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(C=O)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C33H44N8O5/c1-21-28(37-31(43)46-32(2,3)4)33(20-45-21)12-15-39(16-13-33)25-18-34-27-29(36-25)41(26-9-5-6-17-44-26)38-30(27)40-14-7-8-23-24(40)11-10-22(19-42)35-23/h10-11,18-19,21,26,28H,5-9,12-17,20H2,1-4H3,(H,37,43)/t21-,26?,28+/m0/s1
InChIKeyNHMARLYLNYVCHK-DKDGFMJGSA-N
MW632.77 g/mol
LogP4.72
Rot. Bonds5

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

tert-butyl N-[(3S,4S)-8-[3-(6-formyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (PubChem CID 135388273) has the molecular formula C33H44N8O5 and a molecular weight of 632.77 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-8-[3-(6-formyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-8-[3-(6-formyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
PubChem CID135388273
Molecular FormulaC33H44N8O5
Molecular Weight632.77 g/mol
Exact Mass632.34
IUPAC Nametert-butyl N-[(3S,4S)-8-[3-(6-formyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(C=O)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C33H44N8O5/c1-21-28(37-31(43)46-32(2,3)4)33(20-45-21)12-15-39(16-13-33)25-18-34-27-29(36-25)41(26-9-5-6-17-44-26)38-30(27)40-14-7-8-23-24(40)11-10-22(19-42)35-23/h10-11,18-19,21,26,28H,5-9,12-17,20H2,1-4H3,(H,37,43)/t21-,26?,28+/m0/s1
InChIKeyNHMARLYLNYVCHK-DKDGFMJGSA-N
XLogP4.72
TPSA136.83 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.77
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-8-[3-(6-formyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-8-[3-(6-formyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (CID 135388273) is tert-butyl N-[(3S,4S)-8-[3-(6-formyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-8-[3-(6-formyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-8-[3-(6-formyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is C[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(C=O)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4S)-8-[3-(6-formyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The InChIKey is NHMARLYLNYVCHK-DKDGFMJGSA-N. The full InChI is InChI=1S/C33H44N8O5/c1-21-28(37-31(43)46-32(2,3)4)33(20-45-21)12-15-39(16-13-33)25-18-34-27-29(36-25)41(26-9-5-6-17-44-26)38-30(27)40-14-7-8-23-24(40)11-10-22(19-42)35-23/h10-11,18-19,21,26,28H,5-9,12-17,20H2,1-4H3,(H,37,43)/t21-,26?,28+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-8-[3-(6-formyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
tert-butyl N-[(3S,4S)-8-[3-(6-formyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate has a molecular weight of 632.77 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-8-[3-(6-formyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is sourced from PubChem (CID 135388273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).