tert-butyl N-[(3S,4S)-8-[3-[6-(cyclohexen-1-yl)-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

C38H52N8O4 — CID 135388638

IUPACtert-butyl N-[(3S,4S)-8-[3-[6-(cyclohexen-1-yl)-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(C7=CCCCC7)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C38H52N8O4/c1-25-33(42-36(47)50-37(2,3)4)38(24-49-25)17-20-44(21-18-38)30-23-39-32-34(41-30)46(31-14-8-9-22-48-31)43-35(32)45-19-10-13-28-29(45)16-15-27(40-28)26-11-6-5-7-12-26/h11,15-16,23,25,31,33H,5-10,12-14,17-22,24H2,1-4H3,(H,42,47)/t25-,31?,33+/m0/s1
InChIKeyDRSWOJFJSFVXGA-FLPPCTTKSA-N
MW684.89 g/mol
LogP6.86
Rot. Bonds5

About tert-butyl N-[(3S,4S)-8-[3-[6-(cyclohexen-1-yl)-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-(cyclohexen-1-yl)-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 135388638) has the molecular formula C38H52N8O4 and a molecular weight of 684.89 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-8-[3-[6-(cyclohexen-1-yl)-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-(cyclohexen-1-yl)-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 CID135388638
Molecular FormulaC38H52N8O4
Molecular Weight684.89 g/mol
Exact Mass684.41
IUPAC Nametert-butyl N-[(3S,4S)-8-[3-[6-(cyclohexen-1-yl)-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(C7=CCCCC7)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C38H52N8O4/c1-25-33(42-36(47)50-37(2,3)4)38(24-49-25)17-20-44(21-18-38)30-23-39-32-34(41-30)46(31-14-8-9-22-48-31)43-35(32)45-19-10-13-28-29(45)16-15-27(40-28)26-11-6-5-7-12-26/h11,15-16,23,25,31,33H,5-10,12-14,17-22,24H2,1-4H3,(H,42,47)/t25-,31?,33+/m0/s1
InChIKeyDRSWOJFJSFVXGA-FLPPCTTKSA-N
XLogP6.86
TPSA119.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.89
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[(3S,4S)-8-[3-[6-(cyclohexen-1-yl)-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-[6-(cyclohexen-1-yl)-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-(cyclohexen-1-yl)-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 135388638) is tert-butyl N-[(3S,4S)-8-[3-[6-(cyclohexen-1-yl)-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-(cyclohexen-1-yl)-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-(cyclohexen-1-yl)-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(C7=CCCCC7)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-(cyclohexen-1-yl)-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 DRSWOJFJSFVXGA-FLPPCTTKSA-N. The full InChI is InChI=1S/C38H52N8O4/c1-25-33(42-36(47)50-37(2,3)4)38(24-49-25)17-20-44(21-18-38)30-23-39-32-34(41-30)46(31-14-8-9-22-48-31)43-35(32)45-19-10-13-28-29(45)16-15-27(40-28)26-11-6-5-7-12-26/h11,15-16,23,25,31,33H,5-10,12-14,17-22,24H2,1-4H3,(H,42,47)/t25-,31?,33+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-8-[3-[6-(cyclohexen-1-yl)-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-(cyclohexen-1-yl)-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 684.89 g/mol, XLogP of 6.86, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-8-[3-[6-(cyclohexen-1-yl)-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 135388638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).