(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine

C31H40N10O2 — CID 135388244

IUPAC(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(-c7ccn(C)n7)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1N
InChIInChI=1S/C31H40N10O2/c1-20-28(32)31(19-43-20)11-15-39(16-12-31)25-18-33-27-29(35-25)41(26-7-3-4-17-42-26)37-30(27)40-13-5-6-23-24(40)9-8-21(34-23)22-10-14-38(2)36-22/h8-10,14,18,20,26,28H,3-7,11-13,15-17,19,32H2,1-2H3/t20-,26?,28+/m0/s1
InChIKeySFEFCBXCWYCWRS-JKHNHJQGSA-N
MW584.73 g/mol
LogP3.74
Rot. Bonds4

About (3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 135388244) has the molecular formula C31H40N10O2 and a molecular weight of 584.73 g/mol. Its IUPAC name is (3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID135388244
Molecular FormulaC31H40N10O2
Molecular Weight584.73 g/mol
Exact Mass584.33
IUPAC Name(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(-c7ccn(C)n7)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1N
InChIInChI=1S/C31H40N10O2/c1-20-28(32)31(19-43-20)11-15-39(16-12-31)25-18-33-27-29(35-25)41(26-7-3-4-17-42-26)37-30(27)40-13-5-6-23-24(40)9-8-21(34-23)22-10-14-38(2)36-22/h8-10,14,18,20,26,28H,3-7,11-13,15-17,19,32H2,1-2H3/t20-,26?,28+/m0/s1
InChIKeySFEFCBXCWYCWRS-JKHNHJQGSA-N
XLogP3.74
TPSA125.27 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.73
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 135388244) is (3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(-c7ccn(C)n7)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is SFEFCBXCWYCWRS-JKHNHJQGSA-N. The full InChI is InChI=1S/C31H40N10O2/c1-20-28(32)31(19-43-20)11-15-39(16-12-31)25-18-33-27-29(35-25)41(26-7-3-4-17-42-26)37-30(27)40-13-5-6-23-24(40)9-8-21(34-23)22-10-14-38(2)36-22/h8-10,14,18,20,26,28H,3-7,11-13,15-17,19,32H2,1-2H3/t20-,26?,28+/m0/s1.
What are the key properties of (3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 584.73 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 135388244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).