methyl 1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylate

C30H34N4O4 — CID 172630372

IUPACmethyl 1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylate
SMILESCOC(=O)C1(C)CCN(C(=O)C2(c3ccccc3)CCN(c3cnnc(-c4ccccc4O)c3)CC2)CC1
InChIInChI=1S/C30H34N4O4/c1-29(28(37)38-2)12-16-34(17-13-29)27(36)30(22-8-4-3-5-9-22)14-18-33(19-15-30)23-20-25(32-31-21-23)24-10-6-7-11-26(24)35/h3-11,20-21,35H,12-19H2,1-2H3
InChIKeyVMYRJCUNSUHPGC-UHFFFAOYSA-N
MW514.63 g/mol
LogP4.19
Rot. Bonds5

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

methyl 1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylate (PubChem CID 172630372) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is methyl 1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylate
PubChem CID172630372
Molecular FormulaC30H34N4O4
Molecular Weight514.63 g/mol
Exact Mass514.26
IUPAC Namemethyl 1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylate
SMILESCOC(=O)C1(C)CCN(C(=O)C2(c3ccccc3)CCN(c3cnnc(-c4ccccc4O)c3)CC2)CC1
InChIInChI=1S/C30H34N4O4/c1-29(28(37)38-2)12-16-34(17-13-29)27(36)30(22-8-4-3-5-9-22)14-18-33(19-15-30)23-20-25(32-31-21-23)24-10-6-7-11-26(24)35/h3-11,20-21,35H,12-19H2,1-2H3
InChIKeyVMYRJCUNSUHPGC-UHFFFAOYSA-N
XLogP4.19
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylate with MolForge

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Related Compounds

2,7-diazaspiro[3.4]octan-2-yl-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidin-4-yl]methanone
CID 172630727
methyl 1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-(2-methylphenoxy)piperidine-4-carboxylate
CID 172630846
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
4-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperazine-1-carboxylic acid
CID 166643388
[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidin-4-yl]-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 172630442
1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxylic acid
CID 172630146
4-benzyl-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylic acid
CID 172630523
methyl 1-carbamoyl-4-phenylpiperidine-4-carboxylate
CID 56977637
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
(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
[2-[5-(4-formyl-4-phenylpiperidin-1-yl)pyridazin-3-yl]phenyl] hydrogen sulfate
CID 172630195
(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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylate?
The IUPAC name of methyl 1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylate (CID 172630372) is methyl 1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylate?
The canonical SMILES for methyl 1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylate is COC(=O)C1(C)CCN(C(=O)C2(c3ccccc3)CCN(c3cnnc(-c4ccccc4O)c3)CC2)CC1.
What is the InChIKey of methyl 1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylate?
The InChIKey is VMYRJCUNSUHPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-29(28(37)38-2)12-16-34(17-13-29)27(36)30(22-8-4-3-5-9-22)14-18-33(19-15-30)23-20-25(32-31-21-23)24-10-6-7-11-26(24)35/h3-11,20-21,35H,12-19H2,1-2H3.
What are the key properties of methyl 1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylate?
methyl 1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylate has a molecular weight of 514.63 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidine-4-carbonyl]-4-methylpiperidine-4-carboxylate is sourced from PubChem (CID 172630372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).