3-[5-[(3R,5R)-4-[[2-hydroxy-6-methoxy-4-(6-methoxy-2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C37H40N6O7 — CID 167395437

IUPAC3-[5-[(3R,5R)-4-[[2-hydroxy-6-methoxy-4-(6-methoxy-2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cc2c(-c3cc(O)c(CN4[C@H](C)CN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6)C[C@H]4C)c(OC)c3)cn(C)c(=O)c2cn1
InChIInChI=1S/C37H40N6O7/c1-20-15-41(24-7-6-22-17-43(37(48)25(22)12-24)30-8-9-33(45)39-35(30)46)16-21(2)42(20)19-29-31(44)10-23(11-32(29)49-4)28-18-40(3)36(47)27-14-38-34(50-5)13-26(27)28/h6-7,10-14,18,20-21,30,44H,8-9,15-17,19H2,1-5H3,(H,39,45,46)/t20-,21-,30?/m1/s1
InChIKeyDZPFQYHCYKTGSM-LLWMTICSSA-N
MW680.76 g/mol
LogP3.18
Rot. Bonds7

About 3-[5-[(3R,5R)-4-[[2-hydroxy-6-methoxy-4-(6-methoxy-2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[(3R,5R)-4-[[2-hydroxy-6-methoxy-4-(6-methoxy-2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167395437) has the molecular formula C37H40N6O7 and a molecular weight of 680.76 g/mol. Its IUPAC name is 3-[5-[(3R,5R)-4-[[2-hydroxy-6-methoxy-4-(6-methoxy-2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[(3R,5R)-4-[[2-hydroxy-6-methoxy-4-(6-methoxy-2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167395437
Molecular FormulaC37H40N6O7
Molecular Weight680.76 g/mol
Exact Mass680.30
IUPAC Name3-[5-[(3R,5R)-4-[[2-hydroxy-6-methoxy-4-(6-methoxy-2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cc2c(-c3cc(O)c(CN4[C@H](C)CN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6)C[C@H]4C)c(OC)c3)cn(C)c(=O)c2cn1
InChIInChI=1S/C37H40N6O7/c1-20-15-41(24-7-6-22-17-43(37(48)25(22)12-24)30-8-9-33(45)39-35(30)46)16-21(2)42(20)19-29-31(44)10-23(11-32(29)49-4)28-18-40(3)36(47)27-14-38-34(50-5)13-26(27)28/h6-7,10-14,18,20-21,30,44H,8-9,15-17,19H2,1-5H3,(H,39,45,46)/t20-,21-,30?/m1/s1
InChIKeyDZPFQYHCYKTGSM-LLWMTICSSA-N
XLogP3.18
TPSA146.54 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.76
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[5-[(3R,5R)-4-[[2-hydroxy-6-methoxy-4-(6-methoxy-2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[5-[(3R,5R)-4-[[4-[6-(dimethylamino)-1-oxo-2-(trideuteriomethyl)-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162777527
3-[5-[4-[2-[4-[[4-[6-(2-ethoxycyclopropyl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2-hydroxy-6-methoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167395331
3-[5-[7-[[1-[[2,6-dimethoxy-4-[2-methyl-6-[(2S)-2-methylazetidin-1-yl]-1-oxo-2,7-naphthyridin-4-yl]phenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169241803
3-[5-[7-[[1-[[4-[6-(5-azaspiro[2.3]hexan-5-yl)-1-oxo-2H-2,7-naphthyridin-4-yl]-2-hydroxy-6-methoxyphenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167395417
3-[5-[7-[[1-[[4-[6-(dimethylamino)-2-methyl-1-oxoisoquinolin-4-yl]-2,6-dimethoxyphenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167395247
3-[5-[(3R)-4-[[4-(5-tert-butyl-2-methyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]-3-methylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170655447
3-[6-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl-methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169241751
3-[6-[1-[1-[[4-[6-(azetidin-1-yl)-2-methyl-1-oxo-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]azetidin-3-yl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167395443
3-[5-[7-[[1-[[4-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-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 154672516
3-[6-[4-[2-[4-[[4-[6-(dimethylamino)-1-oxo-2-(trideuteriomethyl)-2,7-naphthyridin-4-yl]-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176856448
5-[4-[[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]methyl]-3,5-dimethoxyphenyl]-N,7-dimethyl-8-oxo-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
CID 176856442
3-[5-[3-[4-[5-(difluoromethyl)-1-methyl-6-oxo-3-pyridinyl]-2,6-dimethoxyphenyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 164844114

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3R,5R)-4-[[2-hydroxy-6-methoxy-4-(6-methoxy-2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[(3R,5R)-4-[[2-hydroxy-6-methoxy-4-(6-methoxy-2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167395437) is 3-[5-[(3R,5R)-4-[[2-hydroxy-6-methoxy-4-(6-methoxy-2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[(3R,5R)-4-[[2-hydroxy-6-methoxy-4-(6-methoxy-2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[(3R,5R)-4-[[2-hydroxy-6-methoxy-4-(6-methoxy-2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc2c(-c3cc(O)c(CN4[C@H](C)CN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6)C[C@H]4C)c(OC)c3)cn(C)c(=O)c2cn1.
What is the InChIKey of 3-[5-[(3R,5R)-4-[[2-hydroxy-6-methoxy-4-(6-methoxy-2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is DZPFQYHCYKTGSM-LLWMTICSSA-N. The full InChI is InChI=1S/C37H40N6O7/c1-20-15-41(24-7-6-22-17-43(37(48)25(22)12-24)30-8-9-33(45)39-35(30)46)16-21(2)42(20)19-29-31(44)10-23(11-32(29)49-4)28-18-40(3)36(47)27-14-38-34(50-5)13-26(27)28/h6-7,10-14,18,20-21,30,44H,8-9,15-17,19H2,1-5H3,(H,39,45,46)/t20-,21-,30?/m1/s1.
What are the key properties of 3-[5-[(3R,5R)-4-[[2-hydroxy-6-methoxy-4-(6-methoxy-2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[(3R,5R)-4-[[2-hydroxy-6-methoxy-4-(6-methoxy-2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 680.76 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3R,5R)-4-[[2-hydroxy-6-methoxy-4-(6-methoxy-2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167395437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).