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

C33H47N9O4 — CID 135388123

IUPACtert-butyl N-[(3S,4S)-8-[3-[6-(aminomethyl)-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(CN)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C33H47N9O4/c1-21-28(38-31(43)46-32(2,3)4)33(20-45-21)12-15-40(16-13-33)25-19-35-27-29(37-25)42(26-9-5-6-17-44-26)39-30(27)41-14-7-8-23-24(41)11-10-22(18-34)36-23/h10-11,19,21,26,28H,5-9,12-18,20,34H2,1-4H3,(H,38,43)/t21-,26?,28+/m0/s1
InChIKeyXXNBRSHOLRDAFF-DKDGFMJGSA-N
MW633.80 g/mol
LogP4.36
Rot. Bonds5

About tert-butyl N-[(3S,4S)-8-[3-[6-(aminomethyl)-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-(aminomethyl)-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 135388123) has the molecular formula C33H47N9O4 and a molecular weight of 633.80 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-8-[3-[6-(aminomethyl)-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-(aminomethyl)-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 CID135388123
Molecular FormulaC33H47N9O4
Molecular Weight633.80 g/mol
Exact Mass633.38
IUPAC Nametert-butyl N-[(3S,4S)-8-[3-[6-(aminomethyl)-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(CN)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C33H47N9O4/c1-21-28(38-31(43)46-32(2,3)4)33(20-45-21)12-15-40(16-13-33)25-19-35-27-29(37-25)42(26-9-5-6-17-44-26)39-30(27)41-14-7-8-23-24(41)11-10-22(18-34)36-23/h10-11,19,21,26,28H,5-9,12-18,20,34H2,1-4H3,(H,38,43)/t21-,26?,28+/m0/s1
InChIKeyXXNBRSHOLRDAFF-DKDGFMJGSA-N
XLogP4.36
TPSA145.78 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.80
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[(3S,4S)-8-[3-[6-(aminomethyl)-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-(aminomethyl)-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-(aminomethyl)-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 135388123) is tert-butyl N-[(3S,4S)-8-[3-[6-(aminomethyl)-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-(aminomethyl)-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-(aminomethyl)-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(CN)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-(aminomethyl)-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 XXNBRSHOLRDAFF-DKDGFMJGSA-N. The full InChI is InChI=1S/C33H47N9O4/c1-21-28(38-31(43)46-32(2,3)4)33(20-45-21)12-15-40(16-13-33)25-19-35-27-29(37-25)42(26-9-5-6-17-44-26)39-30(27)41-14-7-8-23-24(41)11-10-22(18-34)36-23/h10-11,19,21,26,28H,5-9,12-18,20,34H2,1-4H3,(H,38,43)/t21-,26?,28+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-8-[3-[6-(aminomethyl)-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-(aminomethyl)-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 633.80 g/mol, XLogP of 4.36, 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-[6-(aminomethyl)-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 135388123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).