[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidin-4-yl]-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone

C31H37N5O2 — CID 172630442

IUPAC[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidin-4-yl]-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
SMILESO=C(N1CCCCC1C1CCCN1)C1(c2ccccc2)CCN(c2cnnc(-c3ccccc3O)c2)CC1
InChIInChI=1S/C31H37N5O2/c37-29-14-5-4-11-25(29)27-21-24(22-33-34-27)35-19-15-31(16-20-35,23-9-2-1-3-10-23)30(38)36-18-7-6-13-28(36)26-12-8-17-32-26/h1-5,9-11,14,21-22,26,28,32,37H,6-8,12-13,15-20H2
InChIKeyXJRBIYKVISUKLH-UHFFFAOYSA-N
MW511.67 g/mol
LogP4.52
Rot. Bonds5

About [1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidin-4-yl]-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone

[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidin-4-yl]-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone (PubChem CID 172630442) has the molecular formula C31H37N5O2 and a molecular weight of 511.67 g/mol. Its IUPAC name is [1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidin-4-yl]-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidin-4-yl]-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
PubChem CID172630442
Molecular FormulaC31H37N5O2
Molecular Weight511.67 g/mol
Exact Mass511.29
IUPAC Name[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidin-4-yl]-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
SMILESO=C(N1CCCCC1C1CCCN1)C1(c2ccccc2)CCN(c2cnnc(-c3ccccc3O)c2)CC1
InChIInChI=1S/C31H37N5O2/c37-29-14-5-4-11-25(29)27-21-24(22-33-34-27)35-19-15-31(16-20-35,23-9-2-1-3-10-23)30(38)36-18-7-6-13-28(36)26-12-8-17-32-26/h1-5,9-11,14,21-22,26,28,32,37H,6-8,12-13,15-20H2
InChIKeyXJRBIYKVISUKLH-UHFFFAOYSA-N
XLogP4.52
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.67
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,4,4a,5,6,7,8,8a-octahydro-2H-1,5-naphthyridin-1-yl-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidin-4-yl]methanone
CID 172630663
2,7-diazaspiro[3.4]octan-2-yl-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidin-4-yl]methanone
CID 172630727
methyl 1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylate
CID 172630372
(3R)-3-[4-[4-[[4-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-5-methyl-1,4-diazepan-1-yl]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione
CID 172630360
4-benzyl-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylic acid
CID 172630523
(2,6-dihydroxyphenyl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 107690258
(3R)-3-[6-[4-fluoro-4-[[2-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]piperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
CID 172630151
(5-chloro-2-hydroxyphenyl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63256807
N-[4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methylamino]cyclohexyl]-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carboxamide
CID 172630488
N-[1-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-N-ethyl-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carboxamide
CID 172630904
(2-iodophenyl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63256547
(2,6-dichlorophenyl)-(2-pyrrolidin-2-ylpyrrolidin-1-yl)methanone
CID 62274244

Frequently Asked Questions

What is the IUPAC name of [1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidin-4-yl]-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone?
The IUPAC name of [1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidin-4-yl]-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone (CID 172630442) is [1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidin-4-yl]-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidin-4-yl]-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone?
The canonical SMILES for [1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidin-4-yl]-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone is O=C(N1CCCCC1C1CCCN1)C1(c2ccccc2)CCN(c2cnnc(-c3ccccc3O)c2)CC1.
What is the InChIKey of [1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidin-4-yl]-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone?
The InChIKey is XJRBIYKVISUKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O2/c37-29-14-5-4-11-25(29)27-21-24(22-33-34-27)35-19-15-31(16-20-35,23-9-2-1-3-10-23)30(38)36-18-7-6-13-28(36)26-12-8-17-32-26/h1-5,9-11,14,21-22,26,28,32,37H,6-8,12-13,15-20H2.
What are the key properties of [1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidin-4-yl]-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone?
[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidin-4-yl]-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone has a molecular weight of 511.67 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidin-4-yl]-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 172630442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).