benzyl 4-[[5-[[4-(morpholine-4-carbonyl)-3-naphthalen-1-ylpyrazol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate

C36H38N6O4 — CID 22891997

IUPACbenzyl 4-[[5-[[4-(morpholine-4-carbonyl)-3-naphthalen-1-ylpyrazol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(Cn2cncc2Cn2cc(C(=O)N3CCOCC3)c(-c3cccc4ccccc34)n2)CC1
InChIInChI=1S/C36H38N6O4/c43-35(39-17-19-45-20-18-39)33-24-42(38-34(33)32-12-6-10-29-9-4-5-11-31(29)32)23-30-21-37-26-41(30)22-27-13-15-40(16-14-27)36(44)46-25-28-7-2-1-3-8-28/h1-12,21,24,26-27H,13-20,22-23,25H2
InChIKeyJGUNPXAIOKTUCH-UHFFFAOYSA-N
MW618.74 g/mol
LogP5.47
Rot. Bonds8

About benzyl 4-[[5-[[4-(morpholine-4-carbonyl)-3-naphthalen-1-ylpyrazol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate

benzyl 4-[[5-[[4-(morpholine-4-carbonyl)-3-naphthalen-1-ylpyrazol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 22891997) has the molecular formula C36H38N6O4 and a molecular weight of 618.74 g/mol. Its IUPAC name is benzyl 4-[[5-[[4-(morpholine-4-carbonyl)-3-naphthalen-1-ylpyrazol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[5-[[4-(morpholine-4-carbonyl)-3-naphthalen-1-ylpyrazol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate
PubChem CID22891997
Molecular FormulaC36H38N6O4
Molecular Weight618.74 g/mol
Exact Mass618.30
IUPAC Namebenzyl 4-[[5-[[4-(morpholine-4-carbonyl)-3-naphthalen-1-ylpyrazol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(Cn2cncc2Cn2cc(C(=O)N3CCOCC3)c(-c3cccc4ccccc34)n2)CC1
InChIInChI=1S/C36H38N6O4/c43-35(39-17-19-45-20-18-39)33-24-42(38-34(33)32-12-6-10-29-9-4-5-11-31(29)32)23-30-21-37-26-41(30)22-27-13-15-40(16-14-27)36(44)46-25-28-7-2-1-3-8-28/h1-12,21,24,26-27H,13-20,22-23,25H2
InChIKeyJGUNPXAIOKTUCH-UHFFFAOYSA-N
XLogP5.47
TPSA94.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.74
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(4-fluorophenyl)methyl 4-[[5-[[3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate
CID 22960960
methyl 4-naphthalen-1-yl-2-[[3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]imidazol-4-yl]methyl]-1,3-thiazole-5-carboxylate
CID 22891999
benzyl 4-[[5-(chloromethyl)imidazol-1-yl]methyl]piperidine-1-carboxylate;hydrochloride
CID 18670921
(4-fluorophenyl)methyl 4-[[5-[[4-(4-methylpiperazin-1-yl)-3-naphthalen-1-yl-5-(oxomethylidene)-2H-pyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate
CID 54338674
benzyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]-4-methylimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 142668442
3-methylbutyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate
CID 22960972
benzyl 4-(1,2,4-triazol-1-ylmethyl)piperidine-1-carboxylate
CID 75481460
benzyl 4-[(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]piperidine-1-carboxylate
CID 166450865
N-benzyl-4-[[5-(chloromethyl)imidazol-1-yl]methyl]piperidine-1-carboxamide
CID 142636153
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]methanone
CID 25387163
benzyl 4-[[4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]triazol-1-yl]methyl]piperidine-1-carboxylate
CID 166251424
1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]azetidine-3-carboxylic acid
CID 167720546

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[5-[[4-(morpholine-4-carbonyl)-3-naphthalen-1-ylpyrazol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[5-[[4-(morpholine-4-carbonyl)-3-naphthalen-1-ylpyrazol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate (CID 22891997) is benzyl 4-[[5-[[4-(morpholine-4-carbonyl)-3-naphthalen-1-ylpyrazol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[5-[[4-(morpholine-4-carbonyl)-3-naphthalen-1-ylpyrazol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[5-[[4-(morpholine-4-carbonyl)-3-naphthalen-1-ylpyrazol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(Cn2cncc2Cn2cc(C(=O)N3CCOCC3)c(-c3cccc4ccccc34)n2)CC1.
What is the InChIKey of benzyl 4-[[5-[[4-(morpholine-4-carbonyl)-3-naphthalen-1-ylpyrazol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is JGUNPXAIOKTUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N6O4/c43-35(39-17-19-45-20-18-39)33-24-42(38-34(33)32-12-6-10-29-9-4-5-11-31(29)32)23-30-21-37-26-41(30)22-27-13-15-40(16-14-27)36(44)46-25-28-7-2-1-3-8-28/h1-12,21,24,26-27H,13-20,22-23,25H2.
What are the key properties of benzyl 4-[[5-[[4-(morpholine-4-carbonyl)-3-naphthalen-1-ylpyrazol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate?
benzyl 4-[[5-[[4-(morpholine-4-carbonyl)-3-naphthalen-1-ylpyrazol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 618.74 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[5-[[4-(morpholine-4-carbonyl)-3-naphthalen-1-ylpyrazol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 22891997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).