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

C32H36N8O2 — CID 147502262

IUPAC1-[6-(aminomethyl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[6-(aminomethyl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one
SMILESNCc1cccc(CC(=O)Cc2ccc([C@H]3CCC[C@H](c4ccc(CC(=O)Cc5cccc(CN)n5)nn4)C3)nn2)n1
InChIInChI=1S/C32H36N8O2/c33-19-27-8-2-6-23(35-27)15-29(41)17-25-10-12-31(39-37-25)21-4-1-5-22(14-21)32-13-11-26(38-40-32)18-30(42)16-24-7-3-9-28(20-34)36-24/h2-3,6-13,21-22H,1,4-5,14-20,33-34H2/t21-,22-/m0/s1
InChIKeyFHQKLZTWSFSYEZ-VXKWHMMOSA-N
MW564.69 g/mol
LogP3.12
Rot. Bonds12

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

1-[6-(aminomethyl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[6-(aminomethyl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one (PubChem CID 147502262) has the molecular formula C32H36N8O2 and a molecular weight of 564.69 g/mol. Its IUPAC name is 1-[6-(aminomethyl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[6-(aminomethyl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[6-(aminomethyl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[6-(aminomethyl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one
PubChem CID147502262
Molecular FormulaC32H36N8O2
Molecular Weight564.69 g/mol
Exact Mass564.30
IUPAC Name1-[6-(aminomethyl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[6-(aminomethyl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one
SMILESNCc1cccc(CC(=O)Cc2ccc([C@H]3CCC[C@H](c4ccc(CC(=O)Cc5cccc(CN)n5)nn4)C3)nn2)n1
InChIInChI=1S/C32H36N8O2/c33-19-27-8-2-6-23(35-27)15-29(41)17-25-10-12-31(39-37-25)21-4-1-5-22(14-21)32-13-11-26(38-40-32)18-30(42)16-24-7-3-9-28(20-34)36-24/h2-3,6-13,21-22H,1,4-5,14-20,33-34H2/t21-,22-/m0/s1
InChIKeyFHQKLZTWSFSYEZ-VXKWHMMOSA-N
XLogP3.12
TPSA163.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.69
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[6-(aminomethyl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[6-(aminomethyl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(aminomethyl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[6-(aminomethyl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one?
The IUPAC name of 1-[6-(aminomethyl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[6-(aminomethyl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one (CID 147502262) is 1-[6-(aminomethyl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[6-(aminomethyl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one.
What is the SMILES notation for 1-[6-(aminomethyl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[6-(aminomethyl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one?
The canonical SMILES for 1-[6-(aminomethyl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[6-(aminomethyl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one is NCc1cccc(CC(=O)Cc2ccc([C@H]3CCC[C@H](c4ccc(CC(=O)Cc5cccc(CN)n5)nn4)C3)nn2)n1.
What is the InChIKey of 1-[6-(aminomethyl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[6-(aminomethyl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one?
The InChIKey is FHQKLZTWSFSYEZ-VXKWHMMOSA-N. The full InChI is InChI=1S/C32H36N8O2/c33-19-27-8-2-6-23(35-27)15-29(41)17-25-10-12-31(39-37-25)21-4-1-5-22(14-21)32-13-11-26(38-40-32)18-30(42)16-24-7-3-9-28(20-34)36-24/h2-3,6-13,21-22H,1,4-5,14-20,33-34H2/t21-,22-/m0/s1.
What are the key properties of 1-[6-(aminomethyl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[6-(aminomethyl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one?
1-[6-(aminomethyl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[6-(aminomethyl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one has a molecular weight of 564.69 g/mol, XLogP of 3.12, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(aminomethyl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[6-(aminomethyl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one is sourced from PubChem (CID 147502262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).