(8S)-8-methyl-5-[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]-7,8-dihydro-6H-1,5-naphthyridine-2-carboxylic acid

C34H46N8O6 — CID 135388371

IUPAC(8S)-8-methyl-5-[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]-7,8-dihydro-6H-1,5-naphthyridine-2-carboxylic acid
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CC[C@H](C)c6nc(C(=O)O)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C34H46N8O6/c1-20-11-14-41(23-10-9-22(31(43)44)36-26(20)23)30-27-29(42(39-30)25-8-6-7-17-46-25)37-24(18-35-27)40-15-12-34(13-16-40)19-47-21(2)28(34)38-32(45)48-33(3,4)5/h9-10,18,20-21,25,28H,6-8,11-17,19H2,1-5H3,(H,38,45)(H,43,44)/t20-,21-,25?,28+/m0/s1
InChIKeyROVOEMRGVKWPSQ-BCFIOKGGSA-N
MW662.79 g/mol
LogP5.16
Rot. Bonds5

About (8S)-8-methyl-5-[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]-7,8-dihydro-6H-1,5-naphthyridine-2-carboxylic acid

(8S)-8-methyl-5-[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]-7,8-dihydro-6H-1,5-naphthyridine-2-carboxylic acid (PubChem CID 135388371) has the molecular formula C34H46N8O6 and a molecular weight of 662.79 g/mol. Its IUPAC name is (8S)-8-methyl-5-[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]-7,8-dihydro-6H-1,5-naphthyridine-2-carboxylic acid.

Molecular Properties

Compound Name(8S)-8-methyl-5-[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]-7,8-dihydro-6H-1,5-naphthyridine-2-carboxylic acid
PubChem CID135388371
Molecular FormulaC34H46N8O6
Molecular Weight662.79 g/mol
Exact Mass662.35
IUPAC Name(8S)-8-methyl-5-[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]-7,8-dihydro-6H-1,5-naphthyridine-2-carboxylic acid
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CC[C@H](C)c6nc(C(=O)O)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C34H46N8O6/c1-20-11-14-41(23-10-9-22(31(43)44)36-26(20)23)30-27-29(42(39-30)25-8-6-7-17-46-25)37-24(18-35-27)40-15-12-34(13-16-40)19-47-21(2)28(34)38-32(45)48-33(3,4)5/h9-10,18,20-21,25,28H,6-8,11-17,19H2,1-5H3,(H,38,45)(H,43,44)/t20-,21-,25?,28+/m0/s1
InChIKeyROVOEMRGVKWPSQ-BCFIOKGGSA-N
XLogP5.16
TPSA157.06 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.79
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (8S)-8-methyl-5-[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]-7,8-dihydro-6H-1,5-naphthyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-8-methyl-5-[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]-7,8-dihydro-6H-1,5-naphthyridine-2-carboxylic acid?
The IUPAC name of (8S)-8-methyl-5-[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]-7,8-dihydro-6H-1,5-naphthyridine-2-carboxylic acid (CID 135388371) is (8S)-8-methyl-5-[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]-7,8-dihydro-6H-1,5-naphthyridine-2-carboxylic acid.
What is the SMILES notation for (8S)-8-methyl-5-[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]-7,8-dihydro-6H-1,5-naphthyridine-2-carboxylic acid?
The canonical SMILES for (8S)-8-methyl-5-[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]-7,8-dihydro-6H-1,5-naphthyridine-2-carboxylic acid is C[C@@H]1OCC2(CCN(c3cnc4c(N5CC[C@H](C)c6nc(C(=O)O)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of (8S)-8-methyl-5-[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]-7,8-dihydro-6H-1,5-naphthyridine-2-carboxylic acid?
The InChIKey is ROVOEMRGVKWPSQ-BCFIOKGGSA-N. The full InChI is InChI=1S/C34H46N8O6/c1-20-11-14-41(23-10-9-22(31(43)44)36-26(20)23)30-27-29(42(39-30)25-8-6-7-17-46-25)37-24(18-35-27)40-15-12-34(13-16-40)19-47-21(2)28(34)38-32(45)48-33(3,4)5/h9-10,18,20-21,25,28H,6-8,11-17,19H2,1-5H3,(H,38,45)(H,43,44)/t20-,21-,25?,28+/m0/s1.
What are the key properties of (8S)-8-methyl-5-[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]-7,8-dihydro-6H-1,5-naphthyridine-2-carboxylic acid?
(8S)-8-methyl-5-[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]-7,8-dihydro-6H-1,5-naphthyridine-2-carboxylic acid has a molecular weight of 662.79 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-methyl-5-[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]-7,8-dihydro-6H-1,5-naphthyridine-2-carboxylic acid is sourced from PubChem (CID 135388371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).