tert-butyl N-[(3S,4S)-8-[3-(5-chloro-3,4-dihydro-2H-1,6-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

C32H43ClN8O4 — CID 135388327

IUPACtert-butyl N-[(3S,4S)-8-[3-(5-chloro-3,4-dihydro-2H-1,6-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(N5CCCc6c5ccnc6Cl)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C32H43ClN8O4/c1-20-26(37-30(42)45-31(2,3)4)32(19-44-20)11-15-39(16-12-32)23-18-35-25-28(36-23)41(24-9-5-6-17-43-24)38-29(25)40-14-7-8-21-22(40)10-13-34-27(21)33/h10,13,18,20,24,26H,5-9,11-12,14-17,19H2,1-4H3,(H,37,42)/t20-,24?,26+/m0/s1
InChIKeySDXATORVFZJEDM-KDUSFZBUSA-N
MW639.20 g/mol
LogP5.56
Rot. Bonds4

About tert-butyl N-[(3S,4S)-8-[3-(5-chloro-3,4-dihydro-2H-1,6-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-(5-chloro-3,4-dihydro-2H-1,6-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 135388327) has the molecular formula C32H43ClN8O4 and a molecular weight of 639.20 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-8-[3-(5-chloro-3,4-dihydro-2H-1,6-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-(5-chloro-3,4-dihydro-2H-1,6-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 CID135388327
Molecular FormulaC32H43ClN8O4
Molecular Weight639.20 g/mol
Exact Mass638.31
IUPAC Nametert-butyl N-[(3S,4S)-8-[3-(5-chloro-3,4-dihydro-2H-1,6-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(N5CCCc6c5ccnc6Cl)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C32H43ClN8O4/c1-20-26(37-30(42)45-31(2,3)4)32(19-44-20)11-15-39(16-12-32)23-18-35-25-28(36-23)41(24-9-5-6-17-43-24)38-29(25)40-14-7-8-21-22(40)10-13-34-27(21)33/h10,13,18,20,24,26H,5-9,11-12,14-17,19H2,1-4H3,(H,37,42)/t20-,24?,26+/m0/s1
InChIKeySDXATORVFZJEDM-KDUSFZBUSA-N
XLogP5.56
TPSA119.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500639.20
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3S,4S)-8-[3-(5-chloro-3,4-dihydro-2H-1,6-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-(5-chloro-3,4-dihydro-2H-1,6-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-(5-chloro-3,4-dihydro-2H-1,6-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 135388327) is tert-butyl N-[(3S,4S)-8-[3-(5-chloro-3,4-dihydro-2H-1,6-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-(5-chloro-3,4-dihydro-2H-1,6-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-(5-chloro-3,4-dihydro-2H-1,6-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(N5CCCc6c5ccnc6Cl)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4S)-8-[3-(5-chloro-3,4-dihydro-2H-1,6-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 SDXATORVFZJEDM-KDUSFZBUSA-N. The full InChI is InChI=1S/C32H43ClN8O4/c1-20-26(37-30(42)45-31(2,3)4)32(19-44-20)11-15-39(16-12-32)23-18-35-25-28(36-23)41(24-9-5-6-17-43-24)38-29(25)40-14-7-8-21-22(40)10-13-34-27(21)33/h10,13,18,20,24,26H,5-9,11-12,14-17,19H2,1-4H3,(H,37,42)/t20-,24?,26+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-8-[3-(5-chloro-3,4-dihydro-2H-1,6-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-(5-chloro-3,4-dihydro-2H-1,6-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 639.20 g/mol, XLogP of 5.56, 4 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-(5-chloro-3,4-dihydro-2H-1,6-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 135388327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).