1-[4-(aminomethyl)phenyl]-3-[6-[(1S,3S)-3-[6-[3-[4-(aminomethyl)phenyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one

C34H38N6O2 — CID 147710115

IUPAC1-[4-(aminomethyl)phenyl]-3-[6-[(1S,3S)-3-[6-[3-[4-(aminomethyl)phenyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one
SMILESNCc1ccc(CC(=O)Cc2ccc([C@H]3CCC[C@H](c4ccc(CC(=O)Cc5ccc(CN)cc5)nn4)C3)nn2)cc1
InChIInChI=1S/C34H38N6O2/c35-21-25-8-4-23(5-9-25)16-31(41)19-29-12-14-33(39-37-29)27-2-1-3-28(18-27)34-15-13-30(38-40-34)20-32(42)17-24-6-10-26(22-36)11-7-24/h4-15,27-28H,1-3,16-22,35-36H2/t27-,28-/m0/s1
InChIKeyGUNOXBXAUXFRNO-NSOVKSMOSA-N
MW562.72 g/mol
LogP4.33
Rot. Bonds12

About 1-[4-(aminomethyl)phenyl]-3-[6-[(1S,3S)-3-[6-[3-[4-(aminomethyl)phenyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one

1-[4-(aminomethyl)phenyl]-3-[6-[(1S,3S)-3-[6-[3-[4-(aminomethyl)phenyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one (PubChem CID 147710115) has the molecular formula C34H38N6O2 and a molecular weight of 562.72 g/mol. Its IUPAC name is 1-[4-(aminomethyl)phenyl]-3-[6-[(1S,3S)-3-[6-[3-[4-(aminomethyl)phenyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[4-(aminomethyl)phenyl]-3-[6-[(1S,3S)-3-[6-[3-[4-(aminomethyl)phenyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one
PubChem CID147710115
Molecular FormulaC34H38N6O2
Molecular Weight562.72 g/mol
Exact Mass562.31
IUPAC Name1-[4-(aminomethyl)phenyl]-3-[6-[(1S,3S)-3-[6-[3-[4-(aminomethyl)phenyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one
SMILESNCc1ccc(CC(=O)Cc2ccc([C@H]3CCC[C@H](c4ccc(CC(=O)Cc5ccc(CN)cc5)nn4)C3)nn2)cc1
InChIInChI=1S/C34H38N6O2/c35-21-25-8-4-23(5-9-25)16-31(41)19-29-12-14-33(39-37-29)27-2-1-3-28(18-27)34-15-13-30(38-40-34)20-32(42)17-24-6-10-26(22-36)11-7-24/h4-15,27-28H,1-3,16-22,35-36H2/t27-,28-/m0/s1
InChIKeyGUNOXBXAUXFRNO-NSOVKSMOSA-N
XLogP4.33
TPSA137.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.72
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-(aminomethyl)phenyl]-3-[6-[(1S,3S)-3-[6-[3-[4-(aminomethyl)phenyl]-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-[4-(aminomethyl)phenyl]-3-[6-[(1S,3S)-3-[6-[3-[4-(aminomethyl)phenyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one?
The IUPAC name of 1-[4-(aminomethyl)phenyl]-3-[6-[(1S,3S)-3-[6-[3-[4-(aminomethyl)phenyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one (CID 147710115) is 1-[4-(aminomethyl)phenyl]-3-[6-[(1S,3S)-3-[6-[3-[4-(aminomethyl)phenyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one.
What is the SMILES notation for 1-[4-(aminomethyl)phenyl]-3-[6-[(1S,3S)-3-[6-[3-[4-(aminomethyl)phenyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one?
The canonical SMILES for 1-[4-(aminomethyl)phenyl]-3-[6-[(1S,3S)-3-[6-[3-[4-(aminomethyl)phenyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one is NCc1ccc(CC(=O)Cc2ccc([C@H]3CCC[C@H](c4ccc(CC(=O)Cc5ccc(CN)cc5)nn4)C3)nn2)cc1.
What is the InChIKey of 1-[4-(aminomethyl)phenyl]-3-[6-[(1S,3S)-3-[6-[3-[4-(aminomethyl)phenyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one?
The InChIKey is GUNOXBXAUXFRNO-NSOVKSMOSA-N. The full InChI is InChI=1S/C34H38N6O2/c35-21-25-8-4-23(5-9-25)16-31(41)19-29-12-14-33(39-37-29)27-2-1-3-28(18-27)34-15-13-30(38-40-34)20-32(42)17-24-6-10-26(22-36)11-7-24/h4-15,27-28H,1-3,16-22,35-36H2/t27-,28-/m0/s1.
What are the key properties of 1-[4-(aminomethyl)phenyl]-3-[6-[(1S,3S)-3-[6-[3-[4-(aminomethyl)phenyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one?
1-[4-(aminomethyl)phenyl]-3-[6-[(1S,3S)-3-[6-[3-[4-(aminomethyl)phenyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one has a molecular weight of 562.72 g/mol, XLogP of 4.33, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)phenyl]-3-[6-[(1S,3S)-3-[6-[3-[4-(aminomethyl)phenyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one is sourced from PubChem (CID 147710115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).