1-(5-ethoxy-2-pyridinyl)-3-[6-[(1S,3S)-3-[6-[3-(5-ethoxy-2-pyridinyl)-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one

C34H38N6O4 — CID 158025034

IUPAC1-(5-ethoxy-2-pyridinyl)-3-[6-[(1S,3S)-3-[6-[3-(5-ethoxy-2-pyridinyl)-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one
SMILESCCOc1ccc(CC(=O)Cc2ccc([C@H]3CCC[C@H](c4ccc(CC(=O)Cc5ccc(OCC)cn5)nn4)C3)nn2)nc1
InChIInChI=1S/C34H38N6O4/c1-3-43-31-12-8-25(35-21-31)17-29(41)19-27-10-14-33(39-37-27)23-6-5-7-24(16-23)34-15-11-28(38-40-34)20-30(42)18-26-9-13-32(22-36-26)44-4-2/h8-15,21-24H,3-7,16-20H2,1-2H3/t23-,24-/m0/s1
InChIKeyFGMTYBWHLCQWEA-ZEQRLZLVSA-N
MW594.72 g/mol
LogP5.00
Rot. Bonds14

About 1-(5-ethoxy-2-pyridinyl)-3-[6-[(1S,3S)-3-[6-[3-(5-ethoxy-2-pyridinyl)-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one

1-(5-ethoxy-2-pyridinyl)-3-[6-[(1S,3S)-3-[6-[3-(5-ethoxy-2-pyridinyl)-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one (PubChem CID 158025034) has the molecular formula C34H38N6O4 and a molecular weight of 594.72 g/mol. Its IUPAC name is 1-(5-ethoxy-2-pyridinyl)-3-[6-[(1S,3S)-3-[6-[3-(5-ethoxy-2-pyridinyl)-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one.

Molecular Properties

Compound Name1-(5-ethoxy-2-pyridinyl)-3-[6-[(1S,3S)-3-[6-[3-(5-ethoxy-2-pyridinyl)-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one
PubChem CID158025034
Molecular FormulaC34H38N6O4
Molecular Weight594.72 g/mol
Exact Mass594.30
IUPAC Name1-(5-ethoxy-2-pyridinyl)-3-[6-[(1S,3S)-3-[6-[3-(5-ethoxy-2-pyridinyl)-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one
SMILESCCOc1ccc(CC(=O)Cc2ccc([C@H]3CCC[C@H](c4ccc(CC(=O)Cc5ccc(OCC)cn5)nn4)C3)nn2)nc1
InChIInChI=1S/C34H38N6O4/c1-3-43-31-12-8-25(35-21-31)17-29(41)19-27-10-14-33(39-37-27)23-6-5-7-24(16-23)34-15-11-28(38-40-34)20-30(42)18-26-9-13-32(22-36-26)44-4-2/h8-15,21-24H,3-7,16-20H2,1-2H3/t23-,24-/m0/s1
InChIKeyFGMTYBWHLCQWEA-ZEQRLZLVSA-N
XLogP5.00
TPSA129.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.72
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethoxy-2-pyridinyl)-3-[6-[(1S,3S)-3-[6-[3-(5-ethoxy-2-pyridinyl)-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one?
The IUPAC name of 1-(5-ethoxy-2-pyridinyl)-3-[6-[(1S,3S)-3-[6-[3-(5-ethoxy-2-pyridinyl)-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one (CID 158025034) is 1-(5-ethoxy-2-pyridinyl)-3-[6-[(1S,3S)-3-[6-[3-(5-ethoxy-2-pyridinyl)-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one.
What is the SMILES notation for 1-(5-ethoxy-2-pyridinyl)-3-[6-[(1S,3S)-3-[6-[3-(5-ethoxy-2-pyridinyl)-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one?
The canonical SMILES for 1-(5-ethoxy-2-pyridinyl)-3-[6-[(1S,3S)-3-[6-[3-(5-ethoxy-2-pyridinyl)-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one is CCOc1ccc(CC(=O)Cc2ccc([C@H]3CCC[C@H](c4ccc(CC(=O)Cc5ccc(OCC)cn5)nn4)C3)nn2)nc1.
What is the InChIKey of 1-(5-ethoxy-2-pyridinyl)-3-[6-[(1S,3S)-3-[6-[3-(5-ethoxy-2-pyridinyl)-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one?
The InChIKey is FGMTYBWHLCQWEA-ZEQRLZLVSA-N. The full InChI is InChI=1S/C34H38N6O4/c1-3-43-31-12-8-25(35-21-31)17-29(41)19-27-10-14-33(39-37-27)23-6-5-7-24(16-23)34-15-11-28(38-40-34)20-30(42)18-26-9-13-32(22-36-26)44-4-2/h8-15,21-24H,3-7,16-20H2,1-2H3/t23-,24-/m0/s1.
What are the key properties of 1-(5-ethoxy-2-pyridinyl)-3-[6-[(1S,3S)-3-[6-[3-(5-ethoxy-2-pyridinyl)-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one?
1-(5-ethoxy-2-pyridinyl)-3-[6-[(1S,3S)-3-[6-[3-(5-ethoxy-2-pyridinyl)-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one has a molecular weight of 594.72 g/mol, XLogP of 5.00, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethoxy-2-pyridinyl)-3-[6-[(1S,3S)-3-[6-[3-(5-ethoxy-2-pyridinyl)-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one is sourced from PubChem (CID 158025034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).