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

C45H48N4O10 — CID 157082647

IUPAC4-[(4-carboxyphenoxy)methyl]piperidine-1-carboxylic acid;[4-(2-pyridin-3-yloxyethyl)phenyl] 4-[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]piperidine-1-carboxylate
SMILESCc1ccc(Oc2ccc(OC3CCN(C(=O)Oc4ccc(CCOc5cccnc5)cc4)CC3)cc2)nc1.O=C(O)c1ccc(OCC2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C31H31N3O5.C14H17NO5/c1-23-4-13-30(33-21-23)38-26-11-9-25(10-12-26)37-28-14-18-34(19-15-28)31(35)39-27-7-5-24(6-8-27)16-20-36-29-3-2-17-32-22-29;16-13(17)11-1-3-12(4-2-11)20-9-10-5-7-15(8-6-10)14(18)19/h2-13,17,21-22,28H,14-16,18-20H2,1H3;1-4,10H,5-9H2,(H,16,17)(H,18,19)
InChIKeyADSPBCTXTMBNQT-UHFFFAOYSA-N
MW804.90 g/mol
LogP8.39
Rot. Bonds13

About 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

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 (PubChem CID 157082647) has the molecular formula C45H48N4O10 and a molecular weight of 804.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(4-carboxyphenoxy)methyl]piperidine-1-carboxylic acid;[4-(2-pyridin-3-yloxyethyl)phenyl] 4-[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]piperidine-1-carboxylate
PubChem CID157082647
Molecular FormulaC45H48N4O10
Molecular Weight804.90 g/mol
Exact Mass804.34
IUPAC Name4-[(4-carboxyphenoxy)methyl]piperidine-1-carboxylic acid;[4-(2-pyridin-3-yloxyethyl)phenyl] 4-[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]piperidine-1-carboxylate
SMILESCc1ccc(Oc2ccc(OC3CCN(C(=O)Oc4ccc(CCOc5cccnc5)cc4)CC3)cc2)nc1.O=C(O)c1ccc(OCC2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C31H31N3O5.C14H17NO5/c1-23-4-13-30(33-21-23)38-26-11-9-25(10-12-26)37-28-14-18-34(19-15-28)31(35)39-27-7-5-24(6-8-27)16-20-36-29-3-2-17-32-22-29;16-13(17)11-1-3-12(4-2-11)20-9-10-5-7-15(8-6-10)14(18)19/h2-13,17,21-22,28H,14-16,18-20H2,1H3;1-4,10H,5-9H2,(H,16,17)(H,18,19)
InChIKeyADSPBCTXTMBNQT-UHFFFAOYSA-N
XLogP8.39
TPSA170.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.90
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,4aR,5S,8aR)-5-[(E)-2-(4-carboxyphenyl)prop-1-enyl]-7-methyl-2-[2-(4-pyridin-3-yloxybenzoyl)oxyethyl]-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid
CID 168289764
(R)-2,3-difluoro-N-((4-((1-methylpiperidin-4-yl)oxy)piperidin-1-yl)sulfonyl)-4-(1-(5-(pyridin-2-yloxy)pyridin-2-yl)propoxy)benzamide
CID 176878762
(R)-2,3-difluoro-N-((4-((1-(2-methoxyethyl)piperidin-4-yl)oxy)piperidin-1-yl)sulfonyl)-4-(1-(5-(pyridin-2-yloxy)pyridin-2-yl)propoxy)benzamide
CID 177821819
(4-methoxyphenyl)-[(4R)-4-(2-pyridin-3-yloxyethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 164636467
4-(4-Carboxy-phenoxy)-piperidine-1-carboxylic acid 4-(5-trifluoromethyl-pyridin-2-yloxy)-phenyl ester
CID 11167995
5-[4-[4-[(3-Fluorophenyl)methoxy]phenoxy]piperidine-1-carbonyl]oxypyridine-2-carboxylic acid
CID 59862382
Ethyl 5-[4-[4-[(3-fluorophenyl)methoxy]phenoxy]piperidine-1-carbonyl]oxypyridine-2-carboxylate
CID 59862471
[6-(Difluoromethoxy)pyridin-3-yl] 4-heptoxybenzoate;[6-(difluoromethoxy)pyridin-3-yl] 4-hexoxybenzoate
CID 67924007
4-(4-Carboxy-phenoxymethyl)-piperidine-1-carboxylic acid 4-(5-trifluoromethyl-pyridin-2-yloxy)-phenyl ester
CID 69531520
4-(4-Allyloxycarbonyl-phenoxymethyl)-piperidine-1-carboxylic acid 4-(5-trifluoromethyl-pyridin-2-yloxy)-phenyl ester
CID 69531743
4-[4-[1-[4-[5-(Trifluoromethyl)pyridin-2-yl]oxyphenoxy]carbonylpiperidin-4-yl]oxyphenyl]benzoic acid
CID 69531949
4-(4-Allyloxycarbonyl-phenoxy)-piperidine-1-carboxylic acid 4-(5-trifluoromethyl-pyridin-2-yloxy)-phenyl ester
CID 69532975

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(Oc2ccc(OC3CCN(C(=O)Oc4ccc(CCOc5cccnc5)cc4)CC3)cc2)nc1.O=C(O)c1ccc(OCC2CCN(C(=O)O)CC2)cc1.
What is the InChIKey of 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?
The InChIKey is ADSPBCTXTMBNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O5.C14H17NO5/c1-23-4-13-30(33-21-23)38-26-11-9-25(10-12-26)37-28-14-18-34(19-15-28)31(35)39-27-7-5-24(6-8-27)16-20-36-29-3-2-17-32-22-29;16-13(17)11-1-3-12(4-2-11)20-9-10-5-7-15(8-6-10)14(18)19/h2-13,17,21-22,28H,14-16,18-20H2,1H3;1-4,10H,5-9H2,(H,16,17)(H,18,19).
What are the key properties of 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?
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 has a molecular weight of 804.90 g/mol, XLogP of 8.39, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157082647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).