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

C34H48N8O5 — CID 135387822

IUPACtert-butyl N-[(3S,4S)-8-[3-[(4S)-6-(hydroxymethyl)-4-methyl-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(N5CC[C@H](C)c6nc(CO)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C34H48N8O5/c1-21-11-14-41(24-10-9-23(19-43)36-27(21)24)31-28-30(42(39-31)26-8-6-7-17-45-26)37-25(18-35-28)40-15-12-34(13-16-40)20-46-22(2)29(34)38-32(44)47-33(3,4)5/h9-10,18,21-22,26,29,43H,6-8,11-17,19-20H2,1-5H3,(H,38,44)/t21-,22-,26?,29+/m0/s1
InChIKeySTZFVHAQQMUACT-OWHCAIKISA-N
MW648.81 g/mol
LogP4.96
Rot. Bonds5

About tert-butyl N-[(3S,4S)-8-[3-[(4S)-6-(hydroxymethyl)-4-methyl-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-[(4S)-6-(hydroxymethyl)-4-methyl-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 135387822) has the molecular formula C34H48N8O5 and a molecular weight of 648.81 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-8-[3-[(4S)-6-(hydroxymethyl)-4-methyl-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-[(4S)-6-(hydroxymethyl)-4-methyl-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 CID135387822
Molecular FormulaC34H48N8O5
Molecular Weight648.81 g/mol
Exact Mass648.37
IUPAC Nametert-butyl N-[(3S,4S)-8-[3-[(4S)-6-(hydroxymethyl)-4-methyl-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(N5CC[C@H](C)c6nc(CO)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C34H48N8O5/c1-21-11-14-41(24-10-9-23(19-43)36-27(21)24)31-28-30(42(39-31)26-8-6-7-17-45-26)37-25(18-35-28)40-15-12-34(13-16-40)20-46-22(2)29(34)38-32(44)47-33(3,4)5/h9-10,18,21-22,26,29,43H,6-8,11-17,19-20H2,1-5H3,(H,38,44)/t21-,22-,26?,29+/m0/s1
InChIKeySTZFVHAQQMUACT-OWHCAIKISA-N
XLogP4.96
TPSA139.99 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.81
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[(3S,4S)-8-[3-[(4S)-6-(hydroxymethyl)-4-methyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-8-[3-[(4S)-6-(hydroxymethyl)-4-methyl-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-[(4S)-6-(hydroxymethyl)-4-methyl-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 135387822) is tert-butyl N-[(3S,4S)-8-[3-[(4S)-6-(hydroxymethyl)-4-methyl-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-[(4S)-6-(hydroxymethyl)-4-methyl-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-[(4S)-6-(hydroxymethyl)-4-methyl-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(N5CC[C@H](C)c6nc(CO)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-[(4S)-6-(hydroxymethyl)-4-methyl-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 STZFVHAQQMUACT-OWHCAIKISA-N. The full InChI is InChI=1S/C34H48N8O5/c1-21-11-14-41(24-10-9-23(19-43)36-27(21)24)31-28-30(42(39-31)26-8-6-7-17-45-26)37-25(18-35-28)40-15-12-34(13-16-40)20-46-22(2)29(34)38-32(44)47-33(3,4)5/h9-10,18,21-22,26,29,43H,6-8,11-17,19-20H2,1-5H3,(H,38,44)/t21-,22-,26?,29+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-8-[3-[(4S)-6-(hydroxymethyl)-4-methyl-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-[(4S)-6-(hydroxymethyl)-4-methyl-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 648.81 g/mol, XLogP of 4.96, 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)-8-[3-[(4S)-6-(hydroxymethyl)-4-methyl-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 135387822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).