[4-(pyridin-2-ylmethyl)phenyl] 4-(imidazol-1-yloxymethyl)piperidine-1-carboxylate;[4-(pyridin-2-ylmethyl)phenyl] 4-[(4-pyridin-2-yloxyphenoxy)methyl]piperidine-1-carboxylate

C52H53N7O7 — CID 161367488

IUPAC[4-(pyridin-2-ylmethyl)phenyl] 4-(imidazol-1-yloxymethyl)piperidine-1-carboxylate;[4-(pyridin-2-ylmethyl)phenyl] 4-[(4-pyridin-2-yloxyphenoxy)methyl]piperidine-1-carboxylate
SMILESO=C(Oc1ccc(Cc2ccccn2)cc1)N1CCC(COc2ccc(Oc3ccccn3)cc2)CC1.O=C(Oc1ccc(Cc2ccccn2)cc1)N1CCC(COn2ccnc2)CC1
InChIInChI=1S/C30H29N3O4.C22H24N4O3/c34-30(37-28-9-7-23(8-10-28)21-25-5-1-3-17-31-25)33-19-15-24(16-20-33)22-35-26-11-13-27(14-12-26)36-29-6-2-4-18-32-29;27-22(25-12-8-19(9-13-25)16-28-26-14-11-23-17-26)29-21-6-4-18(5-7-21)15-20-3-1-2-10-24-20/h1-14,17-18,24H,15-16,19-22H2;1-7,10-11,14,17,19H,8-9,12-13,15-16H2
InChIKeyVPZVCXLNQBMCIA-UHFFFAOYSA-N
MW888.04 g/mol
LogP9.36
Rot. Bonds14

About [4-(pyridin-2-ylmethyl)phenyl] 4-(imidazol-1-yloxymethyl)piperidine-1-carboxylate;[4-(pyridin-2-ylmethyl)phenyl] 4-[(4-pyridin-2-yloxyphenoxy)methyl]piperidine-1-carboxylate

[4-(pyridin-2-ylmethyl)phenyl] 4-(imidazol-1-yloxymethyl)piperidine-1-carboxylate;[4-(pyridin-2-ylmethyl)phenyl] 4-[(4-pyridin-2-yloxyphenoxy)methyl]piperidine-1-carboxylate (PubChem CID 161367488) has the molecular formula C52H53N7O7 and a molecular weight of 888.04 g/mol. Its IUPAC name is [4-(pyridin-2-ylmethyl)phenyl] 4-(imidazol-1-yloxymethyl)piperidine-1-carboxylate;[4-(pyridin-2-ylmethyl)phenyl] 4-[(4-pyridin-2-yloxyphenoxy)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name[4-(pyridin-2-ylmethyl)phenyl] 4-(imidazol-1-yloxymethyl)piperidine-1-carboxylate;[4-(pyridin-2-ylmethyl)phenyl] 4-[(4-pyridin-2-yloxyphenoxy)methyl]piperidine-1-carboxylate
PubChem CID161367488
Molecular FormulaC52H53N7O7
Molecular Weight888.04 g/mol
Exact Mass887.40
IUPAC Name[4-(pyridin-2-ylmethyl)phenyl] 4-(imidazol-1-yloxymethyl)piperidine-1-carboxylate;[4-(pyridin-2-ylmethyl)phenyl] 4-[(4-pyridin-2-yloxyphenoxy)methyl]piperidine-1-carboxylate
SMILESO=C(Oc1ccc(Cc2ccccn2)cc1)N1CCC(COc2ccc(Oc3ccccn3)cc2)CC1.O=C(Oc1ccc(Cc2ccccn2)cc1)N1CCC(COn2ccnc2)CC1
InChIInChI=1S/C30H29N3O4.C22H24N4O3/c34-30(37-28-9-7-23(8-10-28)21-25-5-1-3-17-31-25)33-19-15-24(16-20-33)22-35-26-11-13-27(14-12-26)36-29-6-2-4-18-32-29;27-22(25-12-8-19(9-13-25)16-28-26-14-11-23-17-26)29-21-6-4-18(5-7-21)15-20-3-1-2-10-24-20/h1-14,17-18,24H,15-16,19-22H2;1-7,10-11,14,17,19H,8-9,12-13,15-16H2
InChIKeyVPZVCXLNQBMCIA-UHFFFAOYSA-N
XLogP9.36
TPSA143.26 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.04
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze [4-(pyridin-2-ylmethyl)phenyl] 4-(imidazol-1-yloxymethyl)piperidine-1-carboxylate;[4-(pyridin-2-ylmethyl)phenyl] 4-[(4-pyridin-2-yloxyphenoxy)methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

[4-[2-(3-methyl-2-pyridinyl)ethyl]phenyl] 4-[(4-pyridin-2-yloxyphenoxy)methyl]piperidine-1-carboxylate;4-[[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]methyl]piperidine-1-carboxylic acid
CID 159286577
2-[5-[1-[4-(pyridin-2-ylmethyl)phenoxy]carbonylpiperidin-4-yl]sulfanyltetrazol-1-yl]acetic acid;[4-(pyridin-2-ylmethyl)phenyl] 4-(pyrazol-1-yloxymethyl)piperidine-1-carboxylate
CID 161107646
[4-[(5-chloro-2-pyridinyl)oxy]phenyl] 4-[[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]methyl]piperidine-1-carboxylate
CID 11180334
4-[1-(4-benzamidophenoxy)carbonylpiperidin-4-yl]oxybenzoic acid;(4-benzamidophenyl) 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate
CID 161239986
2-[6-[4-[4-(pyridin-2-ylmethyl)phenoxy]carbonylpiperazin-1-yl]-3-pyridinyl]acetic acid
CID 11362484
4-[(4-carboxyphenoxy)methyl]piperidine-1-carboxylic acid;[4-(2-pyridin-3-yloxyethyl)phenyl] 4-[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]piperidine-1-carboxylate
CID 157082647
[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenyl] 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate
CID 87913870
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-pyridin-2-yloxyphenoxy)ethanone;dihydrochloride
CID 119538496
[4-(pyridin-2-ylmethyl)phenyl] carbamate
CID 174850668
[4-[1H-imidazol-2-yl(sulfanyl)methyl]phenyl] 4-(4-pyridin-2-yloxyphenoxy)piperidine-1-carboxylate
CID 87913934
phenyl 4-(methoxymethyl)piperidine-1-carboxylate
CID 63999252
[4-(phenoxymethyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 110638786

Frequently Asked Questions

What is the IUPAC name of [4-(pyridin-2-ylmethyl)phenyl] 4-(imidazol-1-yloxymethyl)piperidine-1-carboxylate;[4-(pyridin-2-ylmethyl)phenyl] 4-[(4-pyridin-2-yloxyphenoxy)methyl]piperidine-1-carboxylate?
The IUPAC name of [4-(pyridin-2-ylmethyl)phenyl] 4-(imidazol-1-yloxymethyl)piperidine-1-carboxylate;[4-(pyridin-2-ylmethyl)phenyl] 4-[(4-pyridin-2-yloxyphenoxy)methyl]piperidine-1-carboxylate (CID 161367488) is [4-(pyridin-2-ylmethyl)phenyl] 4-(imidazol-1-yloxymethyl)piperidine-1-carboxylate;[4-(pyridin-2-ylmethyl)phenyl] 4-[(4-pyridin-2-yloxyphenoxy)methyl]piperidine-1-carboxylate.
What is the SMILES notation for [4-(pyridin-2-ylmethyl)phenyl] 4-(imidazol-1-yloxymethyl)piperidine-1-carboxylate;[4-(pyridin-2-ylmethyl)phenyl] 4-[(4-pyridin-2-yloxyphenoxy)methyl]piperidine-1-carboxylate?
The canonical SMILES for [4-(pyridin-2-ylmethyl)phenyl] 4-(imidazol-1-yloxymethyl)piperidine-1-carboxylate;[4-(pyridin-2-ylmethyl)phenyl] 4-[(4-pyridin-2-yloxyphenoxy)methyl]piperidine-1-carboxylate is O=C(Oc1ccc(Cc2ccccn2)cc1)N1CCC(COc2ccc(Oc3ccccn3)cc2)CC1.O=C(Oc1ccc(Cc2ccccn2)cc1)N1CCC(COn2ccnc2)CC1.
What is the InChIKey of [4-(pyridin-2-ylmethyl)phenyl] 4-(imidazol-1-yloxymethyl)piperidine-1-carboxylate;[4-(pyridin-2-ylmethyl)phenyl] 4-[(4-pyridin-2-yloxyphenoxy)methyl]piperidine-1-carboxylate?
The InChIKey is VPZVCXLNQBMCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O4.C22H24N4O3/c34-30(37-28-9-7-23(8-10-28)21-25-5-1-3-17-31-25)33-19-15-24(16-20-33)22-35-26-11-13-27(14-12-26)36-29-6-2-4-18-32-29;27-22(25-12-8-19(9-13-25)16-28-26-14-11-23-17-26)29-21-6-4-18(5-7-21)15-20-3-1-2-10-24-20/h1-14,17-18,24H,15-16,19-22H2;1-7,10-11,14,17,19H,8-9,12-13,15-16H2.
What are the key properties of [4-(pyridin-2-ylmethyl)phenyl] 4-(imidazol-1-yloxymethyl)piperidine-1-carboxylate;[4-(pyridin-2-ylmethyl)phenyl] 4-[(4-pyridin-2-yloxyphenoxy)methyl]piperidine-1-carboxylate?
[4-(pyridin-2-ylmethyl)phenyl] 4-(imidazol-1-yloxymethyl)piperidine-1-carboxylate;[4-(pyridin-2-ylmethyl)phenyl] 4-[(4-pyridin-2-yloxyphenoxy)methyl]piperidine-1-carboxylate has a molecular weight of 888.04 g/mol, XLogP of 9.36, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyridin-2-ylmethyl)phenyl] 4-(imidazol-1-yloxymethyl)piperidine-1-carboxylate;[4-(pyridin-2-ylmethyl)phenyl] 4-[(4-pyridin-2-yloxyphenoxy)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 161367488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).