1-[4-[(7S)-3-[2-chloro-3-[2-chloro-3-[(7S)-7-(3-hydroxyazetidin-1-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperazin-1-yl]ethanone

C39H41Cl2N5O4 — CID 167286634

About 1-[4-[(7S)-3-[2-chloro-3-[2-chloro-3-[(7S)-7-(3-hydroxyazetidin-1-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperazin-1-yl]ethanone

1-[4-[(7S)-3-[2-chloro-3-[2-chloro-3-[(7S)-7-(3-hydroxyazetidin-1-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperazin-1-yl]ethanone (PubChem CID 167286634) has the molecular formula C39H41Cl2N5O4 and a molecular weight of 714.69 g/mol. Its IUPAC name is 1-[4-[(7S)-3-[2-chloro-3-[2-chloro-3-[(7S)-7-(3-hydroxyazetidin-1-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(7S)-3-[2-chloro-3-[2-chloro-3-[(7S)-7-(3-hydroxyazetidin-1-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperazin-1-yl]ethanone
• PubChem CID: 167286634
• Molecular Formula: C39H41Cl2N5O4
• Molecular Weight: 714.69 g/mol
• Exact Mass: 713.25
• IUPAC Name: 1-[4-[(7S)-3-[2-chloro-3-[2-chloro-3-[(7S)-7-(3-hydroxyazetidin-1-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperazin-1-yl]ethanone
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cc5c(c(OC)n4)[C@@H](N4CC(O)C4)CC5)c3Cl)c2Cl)cc2c1[C@@H](N1CCN(C(C)=O)CC1)CC2
• InChI: InChI=1S/C39H41Cl2N5O4/c1-22(47)44-14-16-45(17-15-44)32-12-10-23-18-30(42-38(49-2)34(23)32)28-8-4-6-26(36(28)40)27-7-5-9-29(37(27)41)31-19-24-11-13-33(46-20-25(48)21-46)35(24)39(43-31)50-3/h4-9,18-19,25,32-33,48H,10-17,20-21H2,1-3H3/t32-,33-/m0/s1
• InChIKey: MUZVCDNABJAXGT-LQJZCPKCSA-N
• XLogP: 6.62
• TPSA: 91.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.69
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(7S)-3-[2-chloro-3-[2-chloro-3-[(7S)-7-(3-hydroxyazetidin-1-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[(7S)-3-[2-chloro-3-[2-chloro-3-[(7S)-7-(3-hydroxyazetidin-1-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperazin-1-yl]ethanone (CID 167286634) is 1-[4-[(7S)-3-[2-chloro-3-[2-chloro-3-[(7S)-7-(3-hydroxyazetidin-1-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[(7S)-3-[2-chloro-3-[2-chloro-3-[(7S)-7-(3-hydroxyazetidin-1-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[(7S)-3-[2-chloro-3-[2-chloro-3-[(7S)-7-(3-hydroxyazetidin-1-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperazin-1-yl]ethanone is COc1nc(-c2cccc(-c3cccc(-c4cc5c(c(OC)n4)[C@@H](N4CC(O)C4)CC5)c3Cl)c2Cl)cc2c1[C@@H](N1CCN(C(C)=O)CC1)CC2.

What is the InChIKey of 1-[4-[(7S)-3-[2-chloro-3-[2-chloro-3-[(7S)-7-(3-hydroxyazetidin-1-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperazin-1-yl]ethanone?

The InChIKey is MUZVCDNABJAXGT-LQJZCPKCSA-N. The full InChI is InChI=1S/C39H41Cl2N5O4/c1-22(47)44-14-16-45(17-15-44)32-12-10-23-18-30(42-38(49-2)34(23)32)28-8-4-6-26(36(28)40)27-7-5-9-29(37(27)41)31-19-24-11-13-33(46-20-25(48)21-46)35(24)39(43-31)50-3/h4-9,18-19,25,32-33,48H,10-17,20-21H2,1-3H3/t32-,33-/m0/s1.

What are the key properties of 1-[4-[(7S)-3-[2-chloro-3-[2-chloro-3-[(7S)-7-(3-hydroxyazetidin-1-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperazin-1-yl]ethanone?

1-[4-[(7S)-3-[2-chloro-3-[2-chloro-3-[(7S)-7-(3-hydroxyazetidin-1-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperazin-1-yl]ethanone has a molecular weight of 714.69 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(7S)-3-[2-chloro-3-[2-chloro-3-[(7S)-7-(3-hydroxyazetidin-1-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 167286634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).