ethyl 1-[3-[2-chloro-3-[2-chloro-3-[5-[[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate

C37H39Cl2N5O5 — CID 170227255

About ethyl 1-[3-[2-chloro-3-[2-chloro-3-[5-[[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate

ethyl 1-[3-[2-chloro-3-[2-chloro-3-[5-[[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate (PubChem CID 170227255) has the molecular formula C37H39Cl2N5O5 and a molecular weight of 704.66 g/mol. Its IUPAC name is ethyl 1-[3-[2-chloro-3-[2-chloro-3-[5-[[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-[2-chloro-3-[2-chloro-3-[5-[[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate
• PubChem CID: 170227255
• Molecular Formula: C37H39Cl2N5O5
• Molecular Weight: 704.66 g/mol
• Exact Mass: 703.23
• IUPAC Name: ethyl 1-[3-[2-chloro-3-[2-chloro-3-[5-[[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate
• SMILES: CCOC(=O)C1CN(C2CCc3cc(-c4cccc(-c5cccc(-c6cnc(CN7C[C@@H](O)[C@@H]7C)c(OC)n6)c5Cl)c4Cl)nc(OC)c32)C1
• InChI: InChI=1S/C37H39Cl2N5O5/c1-5-49-37(46)22-16-44(17-22)30-13-12-21-14-27(41-36(48-4)32(21)30)25-10-6-8-23(33(25)38)24-9-7-11-26(34(24)39)28-15-40-29(35(42-28)47-3)18-43-19-31(45)20(43)2/h6-11,14-15,20,22,30-31,45H,5,12-13,16-19H2,1-4H3/t20-,30?,31+/m0/s1
• InChIKey: CNDQCIZCPUWSOZ-HPYKKNLCSA-N
• XLogP: 6.24
• TPSA: 110.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.66
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[2-chloro-3-[2-chloro-3-[5-[[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate?

The IUPAC name of ethyl 1-[3-[2-chloro-3-[2-chloro-3-[5-[[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate (CID 170227255) is ethyl 1-[3-[2-chloro-3-[2-chloro-3-[5-[[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[3-[2-chloro-3-[2-chloro-3-[5-[[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate?

The canonical SMILES for ethyl 1-[3-[2-chloro-3-[2-chloro-3-[5-[[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate is CCOC(=O)C1CN(C2CCc3cc(-c4cccc(-c5cccc(-c6cnc(CN7C[C@@H](O)[C@@H]7C)c(OC)n6)c5Cl)c4Cl)nc(OC)c32)C1.

What is the InChIKey of ethyl 1-[3-[2-chloro-3-[2-chloro-3-[5-[[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate?

The InChIKey is CNDQCIZCPUWSOZ-HPYKKNLCSA-N. The full InChI is InChI=1S/C37H39Cl2N5O5/c1-5-49-37(46)22-16-44(17-22)30-13-12-21-14-27(41-36(48-4)32(21)30)25-10-6-8-23(33(25)38)24-9-7-11-26(34(24)39)28-15-40-29(35(42-28)47-3)18-43-19-31(45)20(43)2/h6-11,14-15,20,22,30-31,45H,5,12-13,16-19H2,1-4H3/t20-,30?,31+/m0/s1.

What are the key properties of ethyl 1-[3-[2-chloro-3-[2-chloro-3-[5-[[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate?

ethyl 1-[3-[2-chloro-3-[2-chloro-3-[5-[[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate has a molecular weight of 704.66 g/mol, XLogP of 6.24, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-[2-chloro-3-[2-chloro-3-[5-[[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate is sourced from PubChem (CID 170227255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).