1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylic acid

C29H32N4O4 — CID 172630239

IUPAC1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C2(c3ccccc3)CCN(c3cnnc(-c4ccccc4O)c3)CC2)CC1
InChIInChI=1S/C29H32N4O4/c1-28(27(36)37)11-15-33(16-12-28)26(35)29(21-7-3-2-4-8-21)13-17-32(18-14-29)22-19-24(31-30-20-22)23-9-5-6-10-25(23)34/h2-10,19-20,34H,11-18H2,1H3,(H,36,37)
InChIKeyATRABKIWLBNHPO-UHFFFAOYSA-N
MW500.60 g/mol
LogP4.10
Rot. Bonds5

About 1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylic acid

1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 172630239) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is 1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylic acid
PubChem CID172630239
Molecular FormulaC29H32N4O4
Molecular Weight500.60 g/mol
Exact Mass500.24
IUPAC Name1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C2(c3ccccc3)CCN(c3cnnc(-c4ccccc4O)c3)CC2)CC1
InChIInChI=1S/C29H32N4O4/c1-28(27(36)37)11-15-33(16-12-28)26(35)29(21-7-3-2-4-8-21)13-17-32(18-14-29)22-19-24(31-30-20-22)23-9-5-6-10-25(23)34/h2-10,19-20,34H,11-18H2,1H3,(H,36,37)
InChIKeyATRABKIWLBNHPO-UHFFFAOYSA-N
XLogP4.10
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylic acid (CID 172630239) is 1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylic acid is CC1(C(=O)O)CCN(C(=O)C2(c3ccccc3)CCN(c3cnnc(-c4ccccc4O)c3)CC2)CC1.
What is the InChIKey of 1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylic acid?
The InChIKey is ATRABKIWLBNHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4/c1-28(27(36)37)11-15-33(16-12-28)26(35)29(21-7-3-2-4-8-21)13-17-32(18-14-29)22-19-24(31-30-20-22)23-9-5-6-10-25(23)34/h2-10,19-20,34H,11-18H2,1H3,(H,36,37).
What are the key properties of 1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylic acid?
1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 500.60 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 172630239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).