(5S)-5-[[[(7R)-3-[3-[3-[(7S)-7-(3-acetylazetidin-1-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-chlorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]amino]methyl]pyrrolidin-2-one

C40H41Cl2N5O4 — CID 170203576

About (5S)-5-[[[(7R)-3-[3-[3-[(7S)-7-(3-acetylazetidin-1-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-chlorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]amino]methyl]pyrrolidin-2-one

(5S)-5-[[[(7R)-3-[3-[3-[(7S)-7-(3-acetylazetidin-1-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-chlorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]amino]methyl]pyrrolidin-2-one (PubChem CID 170203576) has the molecular formula C40H41Cl2N5O4 and a molecular weight of 726.71 g/mol. Its IUPAC name is (5S)-5-[[[(7R)-3-[3-[3-[(7S)-7-(3-acetylazetidin-1-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-chlorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]amino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[[(7R)-3-[3-[3-[(7S)-7-(3-acetylazetidin-1-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-chlorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]amino]methyl]pyrrolidin-2-one
• PubChem CID: 170203576
• Molecular Formula: C40H41Cl2N5O4
• Molecular Weight: 726.71 g/mol
• Exact Mass: 725.25
• IUPAC Name: (5S)-5-[[[(7R)-3-[3-[3-[(7S)-7-(3-acetylazetidin-1-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-chlorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]amino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4cc5c(c(OC)n4)[C@@H](N4CC(C(C)=O)C4)CC5)c3Cl)c2Cl)cc2c1[C@H](NC[C@@H]1CCC(=O)N1)CC2
• InChI: InChI=1S/C40H41Cl2N5O4/c1-21(48)24-19-47(20-24)33-14-11-23-17-32(46-40(51-3)36(23)33)29-9-5-7-27(38(29)42)26-6-4-8-28(37(26)41)31-16-22-10-13-30(35(22)39(45-31)50-2)43-18-25-12-15-34(49)44-25/h4-9,16-17,24-25,30,33,43H,10-15,18-20H2,1-3H3,(H,44,49)/t25-,30+,33-/m0/s1
• InChIKey: MEZWZFBGBVMMMK-AUDQHHLHSA-N
• XLogP: 7.17
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.71
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[(7R)-3-[3-[3-[(7S)-7-(3-acetylazetidin-1-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-chlorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]amino]methyl]pyrrolidin-2-one?

The IUPAC name of (5S)-5-[[[(7R)-3-[3-[3-[(7S)-7-(3-acetylazetidin-1-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-chlorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]amino]methyl]pyrrolidin-2-one (CID 170203576) is (5S)-5-[[[(7R)-3-[3-[3-[(7S)-7-(3-acetylazetidin-1-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-chlorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]amino]methyl]pyrrolidin-2-one.

What is the SMILES notation for (5S)-5-[[[(7R)-3-[3-[3-[(7S)-7-(3-acetylazetidin-1-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-chlorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]amino]methyl]pyrrolidin-2-one?

The canonical SMILES for (5S)-5-[[[(7R)-3-[3-[3-[(7S)-7-(3-acetylazetidin-1-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-chlorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]amino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc(-c4cc5c(c(OC)n4)[C@@H](N4CC(C(C)=O)C4)CC5)c3Cl)c2Cl)cc2c1[C@H](NC[C@@H]1CCC(=O)N1)CC2.

What is the InChIKey of (5S)-5-[[[(7R)-3-[3-[3-[(7S)-7-(3-acetylazetidin-1-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-chlorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]amino]methyl]pyrrolidin-2-one?

The InChIKey is MEZWZFBGBVMMMK-AUDQHHLHSA-N. The full InChI is InChI=1S/C40H41Cl2N5O4/c1-21(48)24-19-47(20-24)33-14-11-23-17-32(46-40(51-3)36(23)33)29-9-5-7-27(38(29)42)26-6-4-8-28(37(26)41)31-16-22-10-13-30(35(22)39(45-31)50-2)43-18-25-12-15-34(49)44-25/h4-9,16-17,24-25,30,33,43H,10-15,18-20H2,1-3H3,(H,44,49)/t25-,30+,33-/m0/s1.

What are the key properties of (5S)-5-[[[(7R)-3-[3-[3-[(7S)-7-(3-acetylazetidin-1-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-chlorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]amino]methyl]pyrrolidin-2-one?

(5S)-5-[[[(7R)-3-[3-[3-[(7S)-7-(3-acetylazetidin-1-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-chlorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]amino]methyl]pyrrolidin-2-one has a molecular weight of 726.71 g/mol, XLogP of 7.17, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[[(7R)-3-[3-[3-[(7S)-7-(3-acetylazetidin-1-yl)-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-chlorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]amino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 170203576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).