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

C28H36N8O — CID 135388658

IUPAC(3S,4S)-8-[3-[6-(cyclohexen-1-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(C7=CCCCC7)ccc65)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C28H36N8O/c1-18-25(29)28(17-37-18)11-14-35(15-12-28)23-16-30-24-26(32-23)33-34-27(24)36-13-5-8-21-22(36)10-9-20(31-21)19-6-3-2-4-7-19/h6,9-10,16,18,25H,2-5,7-8,11-15,17,29H2,1H3,(H,32,33,34)/t18-,25+/m0/s1
InChIKeyNLDKJPHUQGCJTJ-AVRWGWEMSA-N
MW500.65 g/mol
LogP4.12
Rot. Bonds3

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

(3S,4S)-8-[3-[6-(cyclohexen-1-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 135388658) has the molecular formula C28H36N8O and a molecular weight of 500.65 g/mol. Its IUPAC name is (3S,4S)-8-[3-[6-(cyclohexen-1-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-8-[3-[6-(cyclohexen-1-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID135388658
Molecular FormulaC28H36N8O
Molecular Weight500.65 g/mol
Exact Mass500.30
IUPAC Name(3S,4S)-8-[3-[6-(cyclohexen-1-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(C7=CCCCC7)ccc65)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C28H36N8O/c1-18-25(29)28(17-37-18)11-14-35(15-12-28)23-16-30-24-26(32-23)33-34-27(24)36-13-5-8-21-22(36)10-9-20(31-21)19-6-3-2-4-7-19/h6,9-10,16,18,25H,2-5,7-8,11-15,17,29H2,1H3,(H,32,33,34)/t18-,25+/m0/s1
InChIKeyNLDKJPHUQGCJTJ-AVRWGWEMSA-N
XLogP4.12
TPSA109.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[3-[6-(cyclohexen-1-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-8-[3-[6-(cyclohexen-1-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 135388658) is (3S,4S)-8-[3-[6-(cyclohexen-1-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4S)-8-[3-[6-(cyclohexen-1-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-8-[3-[6-(cyclohexen-1-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is C[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(C7=CCCCC7)ccc65)n[nH]c4n3)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-8-[3-[6-(cyclohexen-1-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is NLDKJPHUQGCJTJ-AVRWGWEMSA-N. The full InChI is InChI=1S/C28H36N8O/c1-18-25(29)28(17-37-18)11-14-35(15-12-28)23-16-30-24-26(32-23)33-34-27(24)36-13-5-8-21-22(36)10-9-20(31-21)19-6-3-2-4-7-19/h6,9-10,16,18,25H,2-5,7-8,11-15,17,29H2,1H3,(H,32,33,34)/t18-,25+/m0/s1.
What are the key properties of (3S,4S)-8-[3-[6-(cyclohexen-1-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-8-[3-[6-(cyclohexen-1-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 500.65 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-[3-[6-(cyclohexen-1-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 135388658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).