[(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid

C31H39N11O4 — CID 135388820

IUPAC[(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCNc6nc(-c7cnn(C)c7)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)O
InChIInChI=1S/C31H39N11O4/c1-19-26(37-30(43)44)31(18-46-19)8-11-40(12-9-31)23-16-33-25-28(36-23)42(24-5-3-4-14-45-24)38-29(25)41-13-10-32-27-22(41)7-6-21(35-27)20-15-34-39(2)17-20/h6-7,15-17,19,24,26,37H,3-5,8-14,18H2,1-2H3,(H,32,35)(H,43,44)/t19-,24?,26+/m0/s1
InChIKeyBJZVAUWDWZLQHH-RJVVCIBPSA-N
MW629.73 g/mol
LogP3.53
Rot. Bonds5

About [(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid

[(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid (PubChem CID 135388820) has the molecular formula C31H39N11O4 and a molecular weight of 629.73 g/mol. Its IUPAC name is [(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid.

Molecular Properties

Compound Name[(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid
PubChem CID135388820
Molecular FormulaC31H39N11O4
Molecular Weight629.73 g/mol
Exact Mass629.32
IUPAC Name[(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCNc6nc(-c7cnn(C)c7)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)O
InChIInChI=1S/C31H39N11O4/c1-19-26(37-30(43)44)31(18-46-19)8-11-40(12-9-31)23-16-33-25-28(36-23)42(24-5-3-4-14-45-24)38-29(25)41-13-10-32-27-22(41)7-6-21(35-27)20-15-34-39(2)17-20/h6-7,15-17,19,24,26,37H,3-5,8-14,18H2,1-2H3,(H,32,35)(H,43,44)/t19-,24?,26+/m0/s1
InChIKeyBJZVAUWDWZLQHH-RJVVCIBPSA-N
XLogP3.53
TPSA160.61 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.73
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze [(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid?
The IUPAC name of [(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid (CID 135388820) is [(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid.
What is the SMILES notation for [(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid?
The canonical SMILES for [(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid is C[C@@H]1OCC2(CCN(c3cnc4c(N5CCNc6nc(-c7cnn(C)c7)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)O.
What is the InChIKey of [(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid?
The InChIKey is BJZVAUWDWZLQHH-RJVVCIBPSA-N. The full InChI is InChI=1S/C31H39N11O4/c1-19-26(37-30(43)44)31(18-46-19)8-11-40(12-9-31)23-16-33-25-28(36-23)42(24-5-3-4-14-45-24)38-29(25)41-13-10-32-27-22(41)7-6-21(35-27)20-15-34-39(2)17-20/h6-7,15-17,19,24,26,37H,3-5,8-14,18H2,1-2H3,(H,32,35)(H,43,44)/t19-,24?,26+/m0/s1.
What are the key properties of [(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid?
[(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid has a molecular weight of 629.73 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamic acid is sourced from PubChem (CID 135388820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).