1-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]-2-nitrosoethanol

C22H20ClN3O2 — CID 156544016

About 1-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]-2-nitrosoethanol

1-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]-2-nitrosoethanol (PubChem CID 156544016) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is 1-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]-2-nitrosoethanol.

Molecular Properties

• Compound Name: 1-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]-2-nitrosoethanol
• PubChem CID: 156544016
• Molecular Formula: C22H20ClN3O2
• Molecular Weight: 393.87 g/mol
• Exact Mass: 393.12
• IUPAC Name: 1-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]-2-nitrosoethanol
• SMILES: O=NCC(O)c1ccc(Nc2cc(-c3cccc(Cl)c3)nc3c2CCC3)cc1
• InChI: InChI=1S/C22H20ClN3O2/c23-16-4-1-3-15(11-16)20-12-21(18-5-2-6-19(18)26-20)25-17-9-7-14(8-10-17)22(27)13-24-28/h1,3-4,7-12,22,27H,2,5-6,13H2,(H,25,26)
• InChIKey: JQMKMUBXZQKBKQ-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 74.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.87
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]-2-nitrosoethanol?

The IUPAC name of 1-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]-2-nitrosoethanol (CID 156544016) is 1-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]-2-nitrosoethanol.

What is the SMILES notation for 1-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]-2-nitrosoethanol?

The canonical SMILES for 1-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]-2-nitrosoethanol is O=NCC(O)c1ccc(Nc2cc(-c3cccc(Cl)c3)nc3c2CCC3)cc1.

What is the InChIKey of 1-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]-2-nitrosoethanol?

The InChIKey is JQMKMUBXZQKBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c23-16-4-1-3-15(11-16)20-12-21(18-5-2-6-19(18)26-20)25-17-9-7-14(8-10-17)22(27)13-24-28/h1,3-4,7-12,22,27H,2,5-6,13H2,(H,25,26).

What are the key properties of 1-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]-2-nitrosoethanol?

1-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]-2-nitrosoethanol has a molecular weight of 393.87 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]-2-nitrosoethanol is sourced from PubChem (CID 156544016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).