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

C22H20ClN3O2 — CID 156544016

IUPAC1-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]-2-nitrosoethanol
SMILESO=NCC(O)c1ccc(Nc2cc(-c3cccc(Cl)c3)nc3c2CCC3)cc1
InChIInChI=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)
InChIKeyJQMKMUBXZQKBKQ-UHFFFAOYSA-N
MW393.87 g/mol
LogP5.43
Rot. Bonds6

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 Name1-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]-2-nitrosoethanol
PubChem CID156544016
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC Name1-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]amino]phenyl]-2-nitrosoethanol
SMILESO=NCC(O)c1ccc(Nc2cc(-c3cccc(Cl)c3)nc3c2CCC3)cc1
InChIInChI=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)
InChIKeyJQMKMUBXZQKBKQ-UHFFFAOYSA-N
XLogP5.43
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.87
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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).