tert-butyl N-[(3S,4S)-8-[3-(4-carbamoyl-2,3-dihydropyrido[2,3-b]pyrazin-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

C32H44N10O5 — CID 135387712

IUPACtert-butyl N-[(3S,4S)-8-[3-(4-carbamoyl-2,3-dihydropyrido[2,3-b]pyrazin-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(N5CCN(C(N)=O)c6ncccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C32H44N10O5/c1-20-25(37-30(44)47-31(2,3)4)32(19-46-20)10-13-39(14-11-32)22-18-35-24-27(36-22)42(23-9-5-6-17-45-23)38-28(24)40-15-16-41(29(33)43)26-21(40)8-7-12-34-26/h7-8,12,18,20,23,25H,5-6,9-11,13-17,19H2,1-4H3,(H2,33,43)(H,37,44)/t20-,23?,25+/m0/s1
InChIKeyAYJZFVMQNNHBNW-UHCQLNTJSA-N
MW648.77 g/mol
LogP3.86
Rot. Bonds4

About tert-butyl N-[(3S,4S)-8-[3-(4-carbamoyl-2,3-dihydropyrido[2,3-b]pyrazin-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-(4-carbamoyl-2,3-dihydropyrido[2,3-b]pyrazin-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 135387712) has the molecular formula C32H44N10O5 and a molecular weight of 648.77 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-8-[3-(4-carbamoyl-2,3-dihydropyrido[2,3-b]pyrazin-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-(4-carbamoyl-2,3-dihydropyrido[2,3-b]pyrazin-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 CID135387712
Molecular FormulaC32H44N10O5
Molecular Weight648.77 g/mol
Exact Mass648.35
IUPAC Nametert-butyl N-[(3S,4S)-8-[3-(4-carbamoyl-2,3-dihydropyrido[2,3-b]pyrazin-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(N5CCN(C(N)=O)c6ncccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C32H44N10O5/c1-20-25(37-30(44)47-31(2,3)4)32(19-46-20)10-13-39(14-11-32)22-18-35-24-27(36-22)42(23-9-5-6-17-45-23)38-28(24)40-15-16-41(29(33)43)26-21(40)8-7-12-34-26/h7-8,12,18,20,23,25H,5-6,9-11,13-17,19H2,1-4H3,(H2,33,43)(H,37,44)/t20-,23?,25+/m0/s1
InChIKeyAYJZFVMQNNHBNW-UHCQLNTJSA-N
XLogP3.86
TPSA166.09 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.77
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[(3S,4S)-8-[3-(4-carbamoyl-2,3-dihydropyrido[2,3-b]pyrazin-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-(4-carbamoyl-2,3-dihydropyrido[2,3-b]pyrazin-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-(4-carbamoyl-2,3-dihydropyrido[2,3-b]pyrazin-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 135387712) is tert-butyl N-[(3S,4S)-8-[3-(4-carbamoyl-2,3-dihydropyrido[2,3-b]pyrazin-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-(4-carbamoyl-2,3-dihydropyrido[2,3-b]pyrazin-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-(4-carbamoyl-2,3-dihydropyrido[2,3-b]pyrazin-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(N5CCN(C(N)=O)c6ncccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4S)-8-[3-(4-carbamoyl-2,3-dihydropyrido[2,3-b]pyrazin-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 AYJZFVMQNNHBNW-UHCQLNTJSA-N. The full InChI is InChI=1S/C32H44N10O5/c1-20-25(37-30(44)47-31(2,3)4)32(19-46-20)10-13-39(14-11-32)22-18-35-24-27(36-22)42(23-9-5-6-17-45-23)38-28(24)40-15-16-41(29(33)43)26-21(40)8-7-12-34-26/h7-8,12,18,20,23,25H,5-6,9-11,13-17,19H2,1-4H3,(H2,33,43)(H,37,44)/t20-,23?,25+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-8-[3-(4-carbamoyl-2,3-dihydropyrido[2,3-b]pyrazin-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-(4-carbamoyl-2,3-dihydropyrido[2,3-b]pyrazin-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 648.77 g/mol, XLogP of 3.86, 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)-8-[3-(4-carbamoyl-2,3-dihydropyrido[2,3-b]pyrazin-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 135387712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).