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

C38H37Cl2N5O5 — CID 167374571

IUPAC1-[(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
SMILESCOc1cc(-c2cccc(-c3cccc(-c4cnc(CN5CC6(CCC(=O)N6)C5)c(OC)n4)c3Cl)c2Cl)cc2c1[C@H](N1CC(C(=O)O)C1)CC2
InChIInChI=1S/C38H37Cl2N5O5/c1-49-31-14-22(13-21-9-10-30(33(21)31)45-16-23(17-45)37(47)48)24-5-3-6-25(34(24)39)26-7-4-8-27(35(26)40)28-15-41-29(36(42-28)50-2)18-44-19-38(20-44)12-11-32(46)43-38/h3-8,13-15,23,30H,9-12,16-20H2,1-2H3,(H,43,46)(H,47,48)/t30-/m1/s1
InChIKeyDMBWAYKRDLJJSG-SSEXGKCCSA-N
MW714.65 g/mol
LogP6.27
Rot. Bonds9

About 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

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 (PubChem CID 167374571) has the molecular formula C38H37Cl2N5O5 and a molecular weight of 714.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID167374571
Molecular FormulaC38H37Cl2N5O5
Molecular Weight714.65 g/mol
Exact Mass713.22
IUPAC Name1-[(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
SMILESCOc1cc(-c2cccc(-c3cccc(-c4cnc(CN5CC6(CCC(=O)N6)C5)c(OC)n4)c3Cl)c2Cl)cc2c1[C@H](N1CC(C(=O)O)C1)CC2
InChIInChI=1S/C38H37Cl2N5O5/c1-49-31-14-22(13-21-9-10-30(33(21)31)45-16-23(17-45)37(47)48)24-5-3-6-25(34(24)39)26-7-4-8-27(35(26)40)28-15-41-29(36(42-28)50-2)18-44-19-38(20-44)12-11-32(46)43-38/h3-8,13-15,23,30H,9-12,16-20H2,1-2H3,(H,43,46)(H,47,48)/t30-/m1/s1
InChIKeyDMBWAYKRDLJJSG-SSEXGKCCSA-N
XLogP6.27
TPSA117.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.65
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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
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-[(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
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-[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-[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-[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-[[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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2cccc(-c3cccc(-c4cnc(CN5CC6(CCC(=O)N6)C5)c(OC)n4)c3Cl)c2Cl)cc2c1[C@H](N1CC(C(=O)O)C1)CC2.
What is the InChIKey of 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?
The InChIKey is DMBWAYKRDLJJSG-SSEXGKCCSA-N. The full InChI is InChI=1S/C38H37Cl2N5O5/c1-49-31-14-22(13-21-9-10-30(33(21)31)45-16-23(17-45)37(47)48)24-5-3-6-25(34(24)39)26-7-4-8-27(35(26)40)28-15-41-29(36(42-28)50-2)18-44-19-38(20-44)12-11-32(46)43-38/h3-8,13-15,23,30H,9-12,16-20H2,1-2H3,(H,43,46)(H,47,48)/t30-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 714.65 g/mol, XLogP of 6.27, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167374571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).