6-[4-[[2-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid

C36H32N6O4 — CID 164571037

IUPAC6-[4-[[2-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid
SMILESCN(C)C(=O)c1cc(-c2ccc(C#Cc3ccccc3CN3CCN(c4ccc(C(=O)O)nn4)CC3)cn2)c2ccccc2c1O
InChIInChI=1S/C36H32N6O4/c1-40(2)35(44)30-21-29(27-9-5-6-10-28(27)34(30)43)31-14-12-24(22-37-31)11-13-25-7-3-4-8-26(25)23-41-17-19-42(20-18-41)33-16-15-32(36(45)46)38-39-33/h3-10,12,14-16,21-22,43H,17-20,23H2,1-2H3,(H,45,46)
InChIKeyWEKRUOKQSJOLCQ-UHFFFAOYSA-N
MW612.69 g/mol
LogP4.52
Rot. Bonds6

About 6-[4-[[2-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid

6-[4-[[2-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid (PubChem CID 164571037) has the molecular formula C36H32N6O4 and a molecular weight of 612.69 g/mol. Its IUPAC name is 6-[4-[[2-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[2-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid
PubChem CID164571037
Molecular FormulaC36H32N6O4
Molecular Weight612.69 g/mol
Exact Mass612.25
IUPAC Name6-[4-[[2-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid
SMILESCN(C)C(=O)c1cc(-c2ccc(C#Cc3ccccc3CN3CCN(c4ccc(C(=O)O)nn4)CC3)cn2)c2ccccc2c1O
InChIInChI=1S/C36H32N6O4/c1-40(2)35(44)30-21-29(27-9-5-6-10-28(27)34(30)43)31-14-12-24(22-37-31)11-13-25-7-3-4-8-26(25)23-41-17-19-42(20-18-41)33-16-15-32(36(45)46)38-39-33/h3-10,12,14-16,21-22,43H,17-20,23H2,1-2H3,(H,45,46)
InChIKeyWEKRUOKQSJOLCQ-UHFFFAOYSA-N
XLogP4.52
TPSA122.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.69
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[2-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The IUPAC name of 6-[4-[[2-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid (CID 164571037) is 6-[4-[[2-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[[2-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-[4-[[2-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid is CN(C)C(=O)c1cc(-c2ccc(C#Cc3ccccc3CN3CCN(c4ccc(C(=O)O)nn4)CC3)cn2)c2ccccc2c1O.
What is the InChIKey of 6-[4-[[2-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
The InChIKey is WEKRUOKQSJOLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N6O4/c1-40(2)35(44)30-21-29(27-9-5-6-10-28(27)34(30)43)31-14-12-24(22-37-31)11-13-25-7-3-4-8-26(25)23-41-17-19-42(20-18-41)33-16-15-32(36(45)46)38-39-33/h3-10,12,14-16,21-22,43H,17-20,23H2,1-2H3,(H,45,46).
What are the key properties of 6-[4-[[2-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid?
6-[4-[[2-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid has a molecular weight of 612.69 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[2-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 164571037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).