[3-[7-hydroxy-6-[6-[methyl-(1,2,2,3-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]naphthalen-2-yl]oxypropylamino] 2,2-dimethylpropanoate

C32H45N5O4 — CID 175369420

IUPAC[3-[7-hydroxy-6-[6-[methyl-(1,2,2,3-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]naphthalen-2-yl]oxypropylamino] 2,2-dimethylpropanoate
SMILESCC1C(N(C)c2ccc(-c3cc4ccc(OCCCNOC(=O)C(C)(C)C)cc4cc3O)nn2)CCN(C)C1(C)C
InChIInChI=1S/C32H45N5O4/c1-21-27(14-16-36(7)32(21,5)6)37(8)29-13-12-26(34-35-29)25-19-22-10-11-24(18-23(22)20-28(25)38)40-17-9-15-33-41-30(39)31(2,3)4/h10-13,18-21,27,33,38H,9,14-17H2,1-8H3
InChIKeyJXYUMHGKKHMOAO-UHFFFAOYSA-N
MW563.74 g/mol
LogP5.42
Rot. Bonds9

About [3-[7-hydroxy-6-[6-[methyl-(1,2,2,3-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]naphthalen-2-yl]oxypropylamino] 2,2-dimethylpropanoate

[3-[7-hydroxy-6-[6-[methyl-(1,2,2,3-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]naphthalen-2-yl]oxypropylamino] 2,2-dimethylpropanoate (PubChem CID 175369420) has the molecular formula C32H45N5O4 and a molecular weight of 563.74 g/mol. Its IUPAC name is [3-[7-hydroxy-6-[6-[methyl-(1,2,2,3-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]naphthalen-2-yl]oxypropylamino] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-[7-hydroxy-6-[6-[methyl-(1,2,2,3-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]naphthalen-2-yl]oxypropylamino] 2,2-dimethylpropanoate
PubChem CID175369420
Molecular FormulaC32H45N5O4
Molecular Weight563.74 g/mol
Exact Mass563.35
IUPAC Name[3-[7-hydroxy-6-[6-[methyl-(1,2,2,3-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]naphthalen-2-yl]oxypropylamino] 2,2-dimethylpropanoate
SMILESCC1C(N(C)c2ccc(-c3cc4ccc(OCCCNOC(=O)C(C)(C)C)cc4cc3O)nn2)CCN(C)C1(C)C
InChIInChI=1S/C32H45N5O4/c1-21-27(14-16-36(7)32(21,5)6)37(8)29-13-12-26(34-35-29)25-19-22-10-11-24(18-23(22)20-28(25)38)40-17-9-15-33-41-30(39)31(2,3)4/h10-13,18-21,27,33,38H,9,14-17H2,1-8H3
InChIKeyJXYUMHGKKHMOAO-UHFFFAOYSA-N
XLogP5.42
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.74
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [3-[7-hydroxy-6-[6-[methyl-(1,2,2,3-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]naphthalen-2-yl]oxypropylamino] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[7-hydroxy-6-[6-[methyl-(1,2,2,3-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]naphthalen-2-yl]oxypropylamino] 2,2-dimethylpropanoate?
The IUPAC name of [3-[7-hydroxy-6-[6-[methyl-(1,2,2,3-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]naphthalen-2-yl]oxypropylamino] 2,2-dimethylpropanoate (CID 175369420) is [3-[7-hydroxy-6-[6-[methyl-(1,2,2,3-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]naphthalen-2-yl]oxypropylamino] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-[7-hydroxy-6-[6-[methyl-(1,2,2,3-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]naphthalen-2-yl]oxypropylamino] 2,2-dimethylpropanoate?
The canonical SMILES for [3-[7-hydroxy-6-[6-[methyl-(1,2,2,3-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]naphthalen-2-yl]oxypropylamino] 2,2-dimethylpropanoate is CC1C(N(C)c2ccc(-c3cc4ccc(OCCCNOC(=O)C(C)(C)C)cc4cc3O)nn2)CCN(C)C1(C)C.
What is the InChIKey of [3-[7-hydroxy-6-[6-[methyl-(1,2,2,3-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]naphthalen-2-yl]oxypropylamino] 2,2-dimethylpropanoate?
The InChIKey is JXYUMHGKKHMOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N5O4/c1-21-27(14-16-36(7)32(21,5)6)37(8)29-13-12-26(34-35-29)25-19-22-10-11-24(18-23(22)20-28(25)38)40-17-9-15-33-41-30(39)31(2,3)4/h10-13,18-21,27,33,38H,9,14-17H2,1-8H3.
What are the key properties of [3-[7-hydroxy-6-[6-[methyl-(1,2,2,3-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]naphthalen-2-yl]oxypropylamino] 2,2-dimethylpropanoate?
[3-[7-hydroxy-6-[6-[methyl-(1,2,2,3-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]naphthalen-2-yl]oxypropylamino] 2,2-dimethylpropanoate has a molecular weight of 563.74 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[7-hydroxy-6-[6-[methyl-(1,2,2,3-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]naphthalen-2-yl]oxypropylamino] 2,2-dimethylpropanoate is sourced from PubChem (CID 175369420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).