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

C43H46N10O7S — CID 161107646

IUPAC2-[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
SMILESO=C(O)Cn1nnnc1SC1CCN(C(=O)Oc2ccc(Cc3ccccn3)cc2)CC1.O=C(Oc1ccc(Cc2ccccn2)cc1)N1CCC(COn2cccn2)CC1
InChIInChI=1S/C22H24N4O3.C21H22N6O4S/c27-22(25-14-9-19(10-15-25)17-28-26-13-3-12-24-26)29-21-7-5-18(6-8-21)16-20-4-1-2-11-23-20;28-19(29)14-27-20(23-24-25-27)32-18-8-11-26(12-9-18)21(30)31-17-6-4-15(5-7-17)13-16-3-1-2-10-22-16/h1-8,11-13,19H,9-10,14-17H2;1-7,10,18H,8-9,11-14H2,(H,28,29)
InChIKeyUJGPYRRMYZXKEI-UHFFFAOYSA-N
MW846.97 g/mol
LogP5.71
Rot. Bonds13

About 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

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 (PubChem CID 161107646) has the molecular formula C43H46N10O7S and a molecular weight of 846.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID161107646
Molecular FormulaC43H46N10O7S
Molecular Weight846.97 g/mol
Exact Mass846.33
IUPAC Name2-[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
SMILESO=C(O)Cn1nnnc1SC1CCN(C(=O)Oc2ccc(Cc3ccccn3)cc2)CC1.O=C(Oc1ccc(Cc2ccccn2)cc1)N1CCC(COn2cccn2)CC1
InChIInChI=1S/C22H24N4O3.C21H22N6O4S/c27-22(25-14-9-19(10-15-25)17-28-26-13-3-12-24-26)29-21-7-5-18(6-8-21)16-20-4-1-2-11-23-20;28-19(29)14-27-20(23-24-25-27)32-18-8-11-26(12-9-18)21(30)31-17-6-4-15(5-7-17)13-16-3-1-2-10-22-16/h1-8,11-13,19H,9-10,14-17H2;1-7,10,18H,8-9,11-14H2,(H,28,29)
InChIKeyUJGPYRRMYZXKEI-UHFFFAOYSA-N
XLogP5.71
TPSA192.81 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.97
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Related Compounds

[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
4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)piperidine-1-carboxylic acid;[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 4-(pyrazol-1-yloxymethyl)piperidine-1-carboxylate
CID 158741213
3-[5-[1-[4-[(1-methylimidazol-2-yl)-sulfanylmethyl]phenoxy]carbonylpiperidin-4-yl]sulfanyltetrazol-1-yl]propanoic acid
CID 87913911
2-[6-[4-[4-(pyridin-2-ylmethyl)phenoxy]carbonylpiperazin-1-yl]-3-pyridinyl]acetic acid
CID 11362484
[4-[(3-methyl-2-pyridinyl)methyl]phenyl] 4-[(1-methyltetrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 11282065
[4-(pyridin-2-ylmethyl)phenyl] carbamate
CID 174850668
phenyl 4-(methoxymethyl)piperidine-1-carboxylate
CID 63999252
[4-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate
CID 57455924
[4-(2-pyridin-2-ylsulfanylethyl)phenyl] 4-(2-pyridin-2-ylethyl)piperazine-1-carboxylate
CID 57456083
phenyl 4-[[4-(1-aminoethenyl)phenyl]methyl]piperidine-1-carboxylate
CID 89198381
[4-(2-pyridin-2-yloxyethyl)phenyl] 4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]piperidine-1-carboxylate
CID 87913905
phenyl 4-propylpiperidine-1-carboxylate
CID 64591892

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)Cn1nnnc1SC1CCN(C(=O)Oc2ccc(Cc3ccccn3)cc2)CC1.O=C(Oc1ccc(Cc2ccccn2)cc1)N1CCC(COn2cccn2)CC1.
What is the InChIKey of 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?
The InChIKey is UJGPYRRMYZXKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3.C21H22N6O4S/c27-22(25-14-9-19(10-15-25)17-28-26-13-3-12-24-26)29-21-7-5-18(6-8-21)16-20-4-1-2-11-23-20;28-19(29)14-27-20(23-24-25-27)32-18-8-11-26(12-9-18)21(30)31-17-6-4-15(5-7-17)13-16-3-1-2-10-22-16/h1-8,11-13,19H,9-10,14-17H2;1-7,10,18H,8-9,11-14H2,(H,28,29).
What are the key properties of 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?
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 has a molecular weight of 846.97 g/mol, XLogP of 5.71, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161107646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).