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

C34H35Cl2N7O4 — CID 139429450

IUPAC2-[[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
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC6(CCC(=O)N6)C5)c(OC)n4)c3Cl)c2Cl)cnc1CN1CC(C)(O)C1
InChIInChI=1S/C34H35Cl2N7O4/c1-33(45)16-42(17-33)14-26-31(46-2)39-24(12-37-26)22-8-4-6-20(29(22)35)21-7-5-9-23(30(21)36)25-13-38-27(32(40-25)47-3)15-43-18-34(19-43)11-10-28(44)41-34/h4-9,12-13,45H,10-11,14-19H2,1-3H3,(H,41,44)
InChIKeyPUXLMKLRNMBLGF-UHFFFAOYSA-N
MW676.61 g/mol
LogP4.62
Rot. Bonds9

About 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

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 (PubChem CID 139429450) has the molecular formula C34H35Cl2N7O4 and a molecular weight of 676.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID139429450
Molecular FormulaC34H35Cl2N7O4
Molecular Weight676.61 g/mol
Exact Mass675.21
IUPAC Name2-[[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
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC6(CCC(=O)N6)C5)c(OC)n4)c3Cl)c2Cl)cnc1CN1CC(C)(O)C1
InChIInChI=1S/C34H35Cl2N7O4/c1-33(45)16-42(17-33)14-26-31(46-2)39-24(12-37-26)22-8-4-6-20(29(22)35)21-7-5-9-23(30(21)36)25-13-38-27(32(40-25)47-3)15-43-18-34(19-43)11-10-28(44)41-34/h4-9,12-13,45H,10-11,14-19H2,1-3H3,(H,41,44)
InChIKeyPUXLMKLRNMBLGF-UHFFFAOYSA-N
XLogP4.62
TPSA125.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.61
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

1-[[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]-3-methylazetidin-3-ol
CID 139430383
2-[[5-[2-chloro-3-[2-fluoro-3-[5-[(6-hydroxy-2-aza-5-azoniaspiro[3.4]oct-5-en-2-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2,5-diazaspiro[3.4]octan-6-one
CID 163435160
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
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
1-[[5-[2-chloro-3-(2,3-dihydro-1H-inden-4-yl)phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol
CID 166809131
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-[(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-[2-chloro-3-[2-chloro-3-[(2R)-7-methoxy-2-(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 169428825
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
1-[(2S)-6-[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]-4-methoxy-2,3-dihydro-1H-inden-2-yl]azetidine-3-carboxylic acid
CID 170226670
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
8-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 170232176

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc(-c2cccc(-c3cccc(-c4cnc(CN5CC6(CCC(=O)N6)C5)c(OC)n4)c3Cl)c2Cl)cnc1CN1CC(C)(O)C1.
What is the InChIKey of 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?
The InChIKey is PUXLMKLRNMBLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35Cl2N7O4/c1-33(45)16-42(17-33)14-26-31(46-2)39-24(12-37-26)22-8-4-6-20(29(22)35)21-7-5-9-23(30(21)36)25-13-38-27(32(40-25)47-3)15-43-18-34(19-43)11-10-28(44)41-34/h4-9,12-13,45H,10-11,14-19H2,1-3H3,(H,41,44).
What are the key properties of 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?
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 has a molecular weight of 676.61 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139429450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).