4-methyl-1-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-6-carboxylic acid

C34H46N8O6 — CID 142484961

IUPAC4-methyl-1-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-6-carboxylic acid
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCN(C)c6cc(C(=O)O)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C34H46N8O6/c1-21-28(37-32(45)48-33(2,3)4)34(20-47-21)11-13-40(14-12-34)25-19-35-27-29(36-25)42(26-8-6-7-17-46-26)38-30(27)41-16-15-39(5)24-18-22(31(43)44)9-10-23(24)41/h9-10,18-19,21,26,28H,6-8,11-17,20H2,1-5H3,(H,37,45)(H,43,44)/t21-,26?,28+/m0/s1
InChIKeyRDKPVFNHHPOSNR-DKDGFMJGSA-N
MW662.79 g/mol
LogP4.71
Rot. Bonds5

About 4-methyl-1-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-6-carboxylic acid

4-methyl-1-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-6-carboxylic acid (PubChem CID 142484961) has the molecular formula C34H46N8O6 and a molecular weight of 662.79 g/mol. Its IUPAC name is 4-methyl-1-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-6-carboxylic acid
PubChem CID142484961
Molecular FormulaC34H46N8O6
Molecular Weight662.79 g/mol
Exact Mass662.35
IUPAC Name4-methyl-1-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-6-carboxylic acid
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCN(C)c6cc(C(=O)O)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C34H46N8O6/c1-21-28(37-32(45)48-33(2,3)4)34(20-47-21)11-13-40(14-12-34)25-19-35-27-29(36-25)42(26-8-6-7-17-46-26)38-30(27)41-16-15-39(5)24-18-22(31(43)44)9-10-23(24)41/h9-10,18-19,21,26,28H,6-8,11-17,20H2,1-5H3,(H,37,45)(H,43,44)/t21-,26?,28+/m0/s1
InChIKeyRDKPVFNHHPOSNR-DKDGFMJGSA-N
XLogP4.71
TPSA147.41 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.79
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-methyl-1-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-6-carboxylic acid?
The IUPAC name of 4-methyl-1-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-6-carboxylic acid (CID 142484961) is 4-methyl-1-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-6-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-6-carboxylic acid?
The canonical SMILES for 4-methyl-1-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-6-carboxylic acid is C[C@@H]1OCC2(CCN(c3cnc4c(N5CCN(C)c6cc(C(=O)O)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of 4-methyl-1-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-6-carboxylic acid?
The InChIKey is RDKPVFNHHPOSNR-DKDGFMJGSA-N. The full InChI is InChI=1S/C34H46N8O6/c1-21-28(37-32(45)48-33(2,3)4)34(20-47-21)11-13-40(14-12-34)25-19-35-27-29(36-25)42(26-8-6-7-17-46-26)38-30(27)41-16-15-39(5)24-18-22(31(43)44)9-10-23(24)41/h9-10,18-19,21,26,28H,6-8,11-17,20H2,1-5H3,(H,37,45)(H,43,44)/t21-,26?,28+/m0/s1.
What are the key properties of 4-methyl-1-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-6-carboxylic acid?
4-methyl-1-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-6-carboxylic acid has a molecular weight of 662.79 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-2,3-dihydroquinoxaline-6-carboxylic acid is sourced from PubChem (CID 142484961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).