(3S)-3-[5-[7-[[1-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C47H56N8O6 — CID 156817975

IUPAC(3S)-3-[5-[7-[[1-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3cnc(N4CCC4)cc23)cc(OC)c1CN1CCC(CN2CCC3(CC2)CN(c2ccc4c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C4)C3)CC1
InChIInChI=1S/C47H56N8O6/c1-50-26-37(35-22-42(53-13-4-14-53)48-23-36(35)45(50)58)32-19-40(60-2)38(41(20-32)61-3)27-51-15-9-30(10-16-51)24-52-17-11-47(12-18-52)28-54(29-47)33-6-5-31-25-55(46(59)34(31)21-33)39-7-8-43(56)49-44(39)57/h5-6,19-23,26,30,39H,4,7-18,24-25,27-29H2,1-3H3,(H,49,56,57)/t39-/m0/s1
InChIKeyOBNRBCUHEAAFPS-KDXMTYKHSA-N
MW829.01 g/mol
LogP4.40
Rot. Bonds10

About (3S)-3-[5-[7-[[1-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[5-[7-[[1-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 156817975) has the molecular formula C47H56N8O6 and a molecular weight of 829.01 g/mol. Its IUPAC name is (3S)-3-[5-[7-[[1-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[5-[7-[[1-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID156817975
Molecular FormulaC47H56N8O6
Molecular Weight829.01 g/mol
Exact Mass828.43
IUPAC Name(3S)-3-[5-[7-[[1-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3cnc(N4CCC4)cc23)cc(OC)c1CN1CCC(CN2CCC3(CC2)CN(c2ccc4c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C4)C3)CC1
InChIInChI=1S/C47H56N8O6/c1-50-26-37(35-22-42(53-13-4-14-53)48-23-36(35)45(50)58)32-19-40(60-2)38(41(20-32)61-3)27-51-15-9-30(10-16-51)24-52-17-11-47(12-18-52)28-54(29-47)33-6-5-31-25-55(46(59)34(31)21-33)39-7-8-43(56)49-44(39)57/h5-6,19-23,26,30,39H,4,7-18,24-25,27-29H2,1-3H3,(H,49,56,57)/t39-/m0/s1
InChIKeyOBNRBCUHEAAFPS-KDXMTYKHSA-N
XLogP4.40
TPSA132.79 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.01
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3S)-3-[5-[7-[[1-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-[7-[[1-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[5-[7-[[1-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 156817975) is (3S)-3-[5-[7-[[1-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[5-[7-[[1-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[5-[7-[[1-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3cnc(N4CCC4)cc23)cc(OC)c1CN1CCC(CN2CCC3(CC2)CN(c2ccc4c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C4)C3)CC1.
What is the InChIKey of (3S)-3-[5-[7-[[1-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is OBNRBCUHEAAFPS-KDXMTYKHSA-N. The full InChI is InChI=1S/C47H56N8O6/c1-50-26-37(35-22-42(53-13-4-14-53)48-23-36(35)45(50)58)32-19-40(60-2)38(41(20-32)61-3)27-51-15-9-30(10-16-51)24-52-17-11-47(12-18-52)28-54(29-47)33-6-5-31-25-55(46(59)34(31)21-33)39-7-8-43(56)49-44(39)57/h5-6,19-23,26,30,39H,4,7-18,24-25,27-29H2,1-3H3,(H,49,56,57)/t39-/m0/s1.
What are the key properties of (3S)-3-[5-[7-[[1-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
(3S)-3-[5-[7-[[1-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 829.01 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-[7-[[1-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 156817975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).