1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[(2S,4R)-2-methylpiperidin-4-yl]-4-phenylpiperidine-4-carboxamide

C28H33N5O2 — CID 172630315

IUPAC1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[(2S,4R)-2-methylpiperidin-4-yl]-4-phenylpiperidine-4-carboxamide
SMILESC[C@H]1C[C@H](NC(=O)C2(c3ccccc3)CCN(c3cnnc(-c4ccccc4O)c3)CC2)CCN1
InChIInChI=1S/C28H33N5O2/c1-20-17-22(11-14-29-20)31-27(35)28(21-7-3-2-4-8-21)12-15-33(16-13-28)23-18-25(32-30-19-23)24-9-5-6-10-26(24)34/h2-10,18-20,22,29,34H,11-17H2,1H3,(H,31,35)/t20-,22+/m0/s1
InChIKeyVYHNDSFIIKFCSJ-RBBKRZOGSA-N
MW471.61 g/mol
LogP3.64
Rot. Bonds5

About 1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[(2S,4R)-2-methylpiperidin-4-yl]-4-phenylpiperidine-4-carboxamide

1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[(2S,4R)-2-methylpiperidin-4-yl]-4-phenylpiperidine-4-carboxamide (PubChem CID 172630315) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[(2S,4R)-2-methylpiperidin-4-yl]-4-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[(2S,4R)-2-methylpiperidin-4-yl]-4-phenylpiperidine-4-carboxamide
PubChem CID172630315
Molecular FormulaC28H33N5O2
Molecular Weight471.61 g/mol
Exact Mass471.26
IUPAC Name1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[(2S,4R)-2-methylpiperidin-4-yl]-4-phenylpiperidine-4-carboxamide
SMILESC[C@H]1C[C@H](NC(=O)C2(c3ccccc3)CCN(c3cnnc(-c4ccccc4O)c3)CC2)CCN1
InChIInChI=1S/C28H33N5O2/c1-20-17-22(11-14-29-20)31-27(35)28(21-7-3-2-4-8-21)12-15-33(16-13-28)23-18-25(32-30-19-23)24-9-5-6-10-26(24)34/h2-10,18-20,22,29,34H,11-17H2,1H3,(H,31,35)/t20-,22+/m0/s1
InChIKeyVYHNDSFIIKFCSJ-RBBKRZOGSA-N
XLogP3.64
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[(2S,4R)-2-methylpiperidin-4-yl]-4-phenylpiperidine-4-carboxamide?
The IUPAC name of 1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[(2S,4R)-2-methylpiperidin-4-yl]-4-phenylpiperidine-4-carboxamide (CID 172630315) is 1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[(2S,4R)-2-methylpiperidin-4-yl]-4-phenylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[(2S,4R)-2-methylpiperidin-4-yl]-4-phenylpiperidine-4-carboxamide?
The canonical SMILES for 1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[(2S,4R)-2-methylpiperidin-4-yl]-4-phenylpiperidine-4-carboxamide is C[C@H]1C[C@H](NC(=O)C2(c3ccccc3)CCN(c3cnnc(-c4ccccc4O)c3)CC2)CCN1.
What is the InChIKey of 1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[(2S,4R)-2-methylpiperidin-4-yl]-4-phenylpiperidine-4-carboxamide?
The InChIKey is VYHNDSFIIKFCSJ-RBBKRZOGSA-N. The full InChI is InChI=1S/C28H33N5O2/c1-20-17-22(11-14-29-20)31-27(35)28(21-7-3-2-4-8-21)12-15-33(16-13-28)23-18-25(32-30-19-23)24-9-5-6-10-26(24)34/h2-10,18-20,22,29,34H,11-17H2,1H3,(H,31,35)/t20-,22+/m0/s1.
What are the key properties of 1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[(2S,4R)-2-methylpiperidin-4-yl]-4-phenylpiperidine-4-carboxamide?
1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[(2S,4R)-2-methylpiperidin-4-yl]-4-phenylpiperidine-4-carboxamide has a molecular weight of 471.61 g/mol, XLogP of 3.64, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-N-[(2S,4R)-2-methylpiperidin-4-yl]-4-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 172630315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).