1-[6-[4-[(4R)-3-(4-chlorophenyl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]ethanone

C30H32Cl2N4O3 — CID 163719789

About 1-[6-[4-[(4R)-3-(4-chlorophenyl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]ethanone

1-[6-[4-[(4R)-3-(4-chlorophenyl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]ethanone (PubChem CID 163719789) has the molecular formula C30H32Cl2N4O3 and a molecular weight of 567.52 g/mol. Its IUPAC name is 1-[6-[4-[(4R)-3-(4-chlorophenyl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[6-[4-[(4R)-3-(4-chlorophenyl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]ethanone
• PubChem CID: 163719789
• Molecular Formula: C30H32Cl2N4O3
• Molecular Weight: 567.52 g/mol
• Exact Mass: 566.19
• IUPAC Name: 1-[6-[4-[(4R)-3-(4-chlorophenyl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]ethanone
• SMILES: CC(=O)c1ccc(N2CCC(C(=O)N3CC(c4ccc(Cl)cc4)[C@@H]([C@H](C)Oc4ccc(Cl)cn4)C3)CC2)nc1
• InChI: InChI=1S/C30H32Cl2N4O3/c1-19(37)23-5-9-28(33-15-23)35-13-11-22(12-14-35)30(38)36-17-26(20(2)39-29-10-8-25(32)16-34-29)27(18-36)21-3-6-24(31)7-4-21/h3-10,15-16,20,22,26-27H,11-14,17-18H2,1-2H3/t20-,26+,27?/m0/s1
• InChIKey: KQNWRUKQZOLTFD-OAVDKCEPSA-N
• XLogP: 5.91
• TPSA: 75.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.52
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[(4R)-3-(4-chlorophenyl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]ethanone?

The IUPAC name of 1-[6-[4-[(4R)-3-(4-chlorophenyl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]ethanone (CID 163719789) is 1-[6-[4-[(4R)-3-(4-chlorophenyl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]ethanone.

What is the SMILES notation for 1-[6-[4-[(4R)-3-(4-chlorophenyl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]ethanone?

The canonical SMILES for 1-[6-[4-[(4R)-3-(4-chlorophenyl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]ethanone is CC(=O)c1ccc(N2CCC(C(=O)N3CC(c4ccc(Cl)cc4)[C@@H]([C@H](C)Oc4ccc(Cl)cn4)C3)CC2)nc1.

What is the InChIKey of 1-[6-[4-[(4R)-3-(4-chlorophenyl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]ethanone?

The InChIKey is KQNWRUKQZOLTFD-OAVDKCEPSA-N. The full InChI is InChI=1S/C30H32Cl2N4O3/c1-19(37)23-5-9-28(33-15-23)35-13-11-22(12-14-35)30(38)36-17-26(20(2)39-29-10-8-25(32)16-34-29)27(18-36)21-3-6-24(31)7-4-21/h3-10,15-16,20,22,26-27H,11-14,17-18H2,1-2H3/t20-,26+,27?/m0/s1.

What are the key properties of 1-[6-[4-[(4R)-3-(4-chlorophenyl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]ethanone?

1-[6-[4-[(4R)-3-(4-chlorophenyl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]ethanone has a molecular weight of 567.52 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-[(4R)-3-(4-chlorophenyl)-4-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 163719789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).