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UABJRJJDKPUALY-UHFFFAOYSA-N

C30H35N5O — CID 86710701

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-methyl-6-(1-phenylmethoxyisoquinolin-7-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyridazin-3-amine
SMILESCN(c1ccc(-c2ccc3ccnc(OCc4ccccc4)c3c2)nn1)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C30H35N5O/c1-29(2)18-24(19-30(3,4)34-29)35(5)27-14-13-26(32-33-27)23-12-11-22-15-16-31-28(25(22)17-23)36-20-21-9-7-6-8-10-21/h6-17,24,34H,18-20H2,1-5H3
InChIKeyUABJRJJDKPUALY-UHFFFAOYSA-N
MW481.64 g/mol
LogP6.02
Rot. Bonds6

About UABJRJJDKPUALY-UHFFFAOYSA-N

UABJRJJDKPUALY-UHFFFAOYSA-N (PubChem CID 86710701) has the molecular formula C30H35N5O and a molecular weight of 481.64 g/mol. Its IUPAC name is N-methyl-6-(1-phenylmethoxyisoquinolin-7-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyridazin-3-amine.

Molecular Properties

Compound NameUABJRJJDKPUALY-UHFFFAOYSA-N
PubChem CID86710701
Molecular FormulaC30H35N5O
Molecular Weight481.64 g/mol
Exact Mass481.28
IUPAC NameN-methyl-6-(1-phenylmethoxyisoquinolin-7-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyridazin-3-amine
SMILESCN(c1ccc(-c2ccc3ccnc(OCc4ccccc4)c3c2)nn1)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C30H35N5O/c1-29(2)18-24(19-30(3,4)34-29)35(5)27-14-13-26(32-33-27)23-12-11-22-15-16-31-28(25(22)17-23)36-20-21-9-7-6-8-10-21/h6-17,24,34H,18-20H2,1-5H3
InChIKeyUABJRJJDKPUALY-UHFFFAOYSA-N
XLogP6.02
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of UABJRJJDKPUALY-UHFFFAOYSA-N?
The IUPAC name of UABJRJJDKPUALY-UHFFFAOYSA-N (CID 86710701) is N-methyl-6-(1-phenylmethoxyisoquinolin-7-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyridazin-3-amine.
What is the SMILES notation for UABJRJJDKPUALY-UHFFFAOYSA-N?
The canonical SMILES for UABJRJJDKPUALY-UHFFFAOYSA-N is CN(c1ccc(-c2ccc3ccnc(OCc4ccccc4)c3c2)nn1)C1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of UABJRJJDKPUALY-UHFFFAOYSA-N?
The InChIKey is UABJRJJDKPUALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O/c1-29(2)18-24(19-30(3,4)34-29)35(5)27-14-13-26(32-33-27)23-12-11-22-15-16-31-28(25(22)17-23)36-20-21-9-7-6-8-10-21/h6-17,24,34H,18-20H2,1-5H3.
What are the key properties of UABJRJJDKPUALY-UHFFFAOYSA-N?
UABJRJJDKPUALY-UHFFFAOYSA-N has a molecular weight of 481.64 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for UABJRJJDKPUALY-UHFFFAOYSA-N is sourced from PubChem (CID 86710701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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