2-[[5-[2-chloro-3-[2-chloro-3-[7-(3-hydroxyazetidin-1-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one

C36H36Cl2N6O4 — CID 170225400

IUPAC2-[[5-[2-chloro-3-[2-chloro-3-[7-(3-hydroxyazetidin-1-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cc5c(c(OC)n4)C(N4CC(O)C4)CC5)c3Cl)c2Cl)cnc1CN1CC2(CCC(=O)N2)C1
InChIInChI=1S/C36H36Cl2N6O4/c1-47-34-28(17-43-18-36(19-43)12-11-30(46)42-36)39-14-27(41-34)25-8-4-6-23(33(25)38)22-5-3-7-24(32(22)37)26-13-20-9-10-29(44-15-21(45)16-44)31(20)35(40-26)48-2/h3-8,13-14,21,29,45H,9-12,15-19H2,1-2H3,(H,42,46)
InChIKeyCXTBLLHHUIEUJH-UHFFFAOYSA-N
MW687.63 g/mol
LogP5.32
Rot. Bonds8

About 2-[[5-[2-chloro-3-[2-chloro-3-[7-(3-hydroxyazetidin-1-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one

2-[[5-[2-chloro-3-[2-chloro-3-[7-(3-hydroxyazetidin-1-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one (PubChem CID 170225400) has the molecular formula C36H36Cl2N6O4 and a molecular weight of 687.63 g/mol. Its IUPAC name is 2-[[5-[2-chloro-3-[2-chloro-3-[7-(3-hydroxyazetidin-1-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[[5-[2-chloro-3-[2-chloro-3-[7-(3-hydroxyazetidin-1-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one
PubChem CID170225400
Molecular FormulaC36H36Cl2N6O4
Molecular Weight687.63 g/mol
Exact Mass686.22
IUPAC Name2-[[5-[2-chloro-3-[2-chloro-3-[7-(3-hydroxyazetidin-1-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cc5c(c(OC)n4)C(N4CC(O)C4)CC5)c3Cl)c2Cl)cnc1CN1CC2(CCC(=O)N2)C1
InChIInChI=1S/C36H36Cl2N6O4/c1-47-34-28(17-43-18-36(19-43)12-11-30(46)42-36)39-14-27(41-34)25-8-4-6-23(33(25)38)22-5-3-7-24(32(22)37)26-13-20-9-10-29(44-15-21(45)16-44)31(20)35(40-26)48-2/h3-8,13-14,21,29,45H,9-12,15-19H2,1-2H3,(H,42,46)
InChIKeyCXTBLLHHUIEUJH-UHFFFAOYSA-N
XLogP5.32
TPSA112.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.63
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[5-[2-chloro-3-[2-chloro-3-[7-(3-hydroxyazetidin-1-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(7S)-3-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,5-diazaspiro[3.4]octan-6-one
CID 167374546
1-[(1R)-5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-7-methoxy-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid
CID 167374571
2-[[5-[2-chloro-3-[2-chloro-3-[(1R)-7-methoxy-1-(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)-2,3-dihydro-1H-inden-5-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one
CID 167374345
2-[[5-[3-[2-chloro-3-[(3R)-4-methoxy-3-(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)-2,3-dihydrofuro[3,2-c]pyridin-6-yl]phenyl]-2-methylphenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one
CID 167374288
2-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one
CID 139429450
2-[[5-[2-chloro-3-[3-[(7S)-1-methoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-methylphenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one
CID 167374376
2-[[5-[2-chloro-3-[3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-methylphenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one
CID 167374231
2-[[5-[2-chloro-3-[2-chloro-3-[1-ethoxy-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one
CID 167374386
2-[[5-[2-chloro-3-[2-chloro-3-[1-methoxy-6-[(5-oxopyrrolidin-2-yl)methyl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one
CID 170225277
2-[(3R)-6-[3-[3-[5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-4-methoxy-2,3-dihydrofuro[3,2-c]pyridin-3-yl]-2,5-diazaspiro[3.4]octan-6-one
CID 167374372
2-[(7S)-3-[2-chloro-3-[2-chloro-3-[(7R)-1-methoxy-7-(6-oxo-2,7-diazaspiro[3.4]octan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]-2,5-diazaspiro[3.4]octan-6-one
CID 167286643
2-[[6-[2-chloro-3-[2-chloro-3-[6-cyclopropyloxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one
CID 139430044

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-chloro-3-[2-chloro-3-[7-(3-hydroxyazetidin-1-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-[[5-[2-chloro-3-[2-chloro-3-[7-(3-hydroxyazetidin-1-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one (CID 170225400) is 2-[[5-[2-chloro-3-[2-chloro-3-[7-(3-hydroxyazetidin-1-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[[5-[2-chloro-3-[2-chloro-3-[7-(3-hydroxyazetidin-1-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[[5-[2-chloro-3-[2-chloro-3-[7-(3-hydroxyazetidin-1-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one is COc1nc(-c2cccc(-c3cccc(-c4cc5c(c(OC)n4)C(N4CC(O)C4)CC5)c3Cl)c2Cl)cnc1CN1CC2(CCC(=O)N2)C1.
What is the InChIKey of 2-[[5-[2-chloro-3-[2-chloro-3-[7-(3-hydroxyazetidin-1-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one?
The InChIKey is CXTBLLHHUIEUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36Cl2N6O4/c1-47-34-28(17-43-18-36(19-43)12-11-30(46)42-36)39-14-27(41-34)25-8-4-6-23(33(25)38)22-5-3-7-24(32(22)37)26-13-20-9-10-29(44-15-21(45)16-44)31(20)35(40-26)48-2/h3-8,13-14,21,29,45H,9-12,15-19H2,1-2H3,(H,42,46).
What are the key properties of 2-[[5-[2-chloro-3-[2-chloro-3-[7-(3-hydroxyazetidin-1-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one?
2-[[5-[2-chloro-3-[2-chloro-3-[7-(3-hydroxyazetidin-1-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one has a molecular weight of 687.63 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-chloro-3-[2-chloro-3-[7-(3-hydroxyazetidin-1-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 170225400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).