tert-butyl N-[(3S,4S)-3-methyl-8-[3-[1-(methylcarbamoyl)-2,3-dihydropyrido[2,3-b]pyrazin-4-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate

C33H46N10O5 — CID 142484512

IUPACtert-butyl N-[(3S,4S)-3-methyl-8-[3-[1-(methylcarbamoyl)-2,3-dihydropyrido[2,3-b]pyrazin-4-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESCNC(=O)N1CCN(c2nn(C3CCCCO3)c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5NC(=O)OC(C)(C)C)cnc23)c2ncccc21
InChIInChI=1S/C33H46N10O5/c1-21-26(38-31(45)48-32(2,3)4)33(20-47-21)11-14-40(15-12-33)23-19-36-25-28(37-23)43(24-10-6-7-18-46-24)39-29(25)42-17-16-41(30(44)34-5)22-9-8-13-35-27(22)42/h8-9,13,19,21,24,26H,6-7,10-12,14-18,20H2,1-5H3,(H,34,44)(H,38,45)/t21-,24?,26+/m0/s1
InChIKeyAGNSMDFGBLOQHS-MVASODGFSA-N
MW662.80 g/mol
LogP4.12
Rot. Bonds4

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

tert-butyl N-[(3S,4S)-3-methyl-8-[3-[1-(methylcarbamoyl)-2,3-dihydropyrido[2,3-b]pyrazin-4-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (PubChem CID 142484512) has the molecular formula C33H46N10O5 and a molecular weight of 662.80 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-3-methyl-8-[3-[1-(methylcarbamoyl)-2,3-dihydropyrido[2,3-b]pyrazin-4-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-3-methyl-8-[3-[1-(methylcarbamoyl)-2,3-dihydropyrido[2,3-b]pyrazin-4-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
PubChem CID142484512
Molecular FormulaC33H46N10O5
Molecular Weight662.80 g/mol
Exact Mass662.37
IUPAC Nametert-butyl N-[(3S,4S)-3-methyl-8-[3-[1-(methylcarbamoyl)-2,3-dihydropyrido[2,3-b]pyrazin-4-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESCNC(=O)N1CCN(c2nn(C3CCCCO3)c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5NC(=O)OC(C)(C)C)cnc23)c2ncccc21
InChIInChI=1S/C33H46N10O5/c1-21-26(38-31(45)48-32(2,3)4)33(20-47-21)11-14-40(15-12-33)23-19-36-25-28(37-23)43(24-10-6-7-18-46-24)39-29(25)42-17-16-41(30(44)34-5)22-9-8-13-35-27(22)42/h8-9,13,19,21,24,26H,6-7,10-12,14-18,20H2,1-5H3,(H,34,44)(H,38,45)/t21-,24?,26+/m0/s1
InChIKeyAGNSMDFGBLOQHS-MVASODGFSA-N
XLogP4.12
TPSA152.10 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.80
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[(3S,4S)-3-methyl-8-[3-[1-(methylcarbamoyl)-2,3-dihydropyrido[2,3-b]pyrazin-4-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-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)-3-methyl-8-[3-[1-(methylcarbamoyl)-2,3-dihydropyrido[2,3-b]pyrazin-4-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-3-methyl-8-[3-[1-(methylcarbamoyl)-2,3-dihydropyrido[2,3-b]pyrazin-4-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (CID 142484512) is tert-butyl N-[(3S,4S)-3-methyl-8-[3-[1-(methylcarbamoyl)-2,3-dihydropyrido[2,3-b]pyrazin-4-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-3-methyl-8-[3-[1-(methylcarbamoyl)-2,3-dihydropyrido[2,3-b]pyrazin-4-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-3-methyl-8-[3-[1-(methylcarbamoyl)-2,3-dihydropyrido[2,3-b]pyrazin-4-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is CNC(=O)N1CCN(c2nn(C3CCCCO3)c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5NC(=O)OC(C)(C)C)cnc23)c2ncccc21.
What is the InChIKey of tert-butyl N-[(3S,4S)-3-methyl-8-[3-[1-(methylcarbamoyl)-2,3-dihydropyrido[2,3-b]pyrazin-4-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The InChIKey is AGNSMDFGBLOQHS-MVASODGFSA-N. The full InChI is InChI=1S/C33H46N10O5/c1-21-26(38-31(45)48-32(2,3)4)33(20-47-21)11-14-40(15-12-33)23-19-36-25-28(37-23)43(24-10-6-7-18-46-24)39-29(25)42-17-16-41(30(44)34-5)22-9-8-13-35-27(22)42/h8-9,13,19,21,24,26H,6-7,10-12,14-18,20H2,1-5H3,(H,34,44)(H,38,45)/t21-,24?,26+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-3-methyl-8-[3-[1-(methylcarbamoyl)-2,3-dihydropyrido[2,3-b]pyrazin-4-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
tert-butyl N-[(3S,4S)-3-methyl-8-[3-[1-(methylcarbamoyl)-2,3-dihydropyrido[2,3-b]pyrazin-4-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate has a molecular weight of 662.80 g/mol, XLogP of 4.12, 4 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)-3-methyl-8-[3-[1-(methylcarbamoyl)-2,3-dihydropyrido[2,3-b]pyrazin-4-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is sourced from PubChem (CID 142484512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).