3-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]-5-methoxybenzoic acid

C27H30N4O6 — CID 118366225

IUPAC3-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]-5-methoxybenzoic acid
SMILESCCOc1ccccc1O[C@@H]1CCCN(c2ncc(C(=O)NCc3cc(OC)cc(C(=O)O)c3)cn2)C1
InChIInChI=1S/C27H30N4O6/c1-3-36-23-8-4-5-9-24(23)37-21-7-6-10-31(17-21)27-29-15-20(16-30-27)25(32)28-14-18-11-19(26(33)34)13-22(12-18)35-2/h4-5,8-9,11-13,15-16,21H,3,6-7,10,14,17H2,1-2H3,(H,28,32)(H,33,34)/t21-/m1/s1
InChIKeyZPYVNRUAACCXSA-OAQYLSRUSA-N
MW506.56 g/mol
LogP3.56
Rot. Bonds10

About 3-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]-5-methoxybenzoic acid

3-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]-5-methoxybenzoic acid (PubChem CID 118366225) has the molecular formula C27H30N4O6 and a molecular weight of 506.56 g/mol. Its IUPAC name is 3-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]-5-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]-5-methoxybenzoic acid
PubChem CID118366225
Molecular FormulaC27H30N4O6
Molecular Weight506.56 g/mol
Exact Mass506.22
IUPAC Name3-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]-5-methoxybenzoic acid
SMILESCCOc1ccccc1O[C@@H]1CCCN(c2ncc(C(=O)NCc3cc(OC)cc(C(=O)O)c3)cn2)C1
InChIInChI=1S/C27H30N4O6/c1-3-36-23-8-4-5-9-24(23)37-21-7-6-10-31(17-21)27-29-15-20(16-30-27)25(32)28-14-18-11-19(26(33)34)13-22(12-18)35-2/h4-5,8-9,11-13,15-16,21H,3,6-7,10,14,17H2,1-2H3,(H,28,32)(H,33,34)/t21-/m1/s1
InChIKeyZPYVNRUAACCXSA-OAQYLSRUSA-N
XLogP3.56
TPSA123.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]-5-methoxybenzoic acid?
The IUPAC name of 3-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]-5-methoxybenzoic acid (CID 118366225) is 3-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]-5-methoxybenzoic acid.
What is the SMILES notation for 3-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]-5-methoxybenzoic acid?
The canonical SMILES for 3-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]-5-methoxybenzoic acid is CCOc1ccccc1O[C@@H]1CCCN(c2ncc(C(=O)NCc3cc(OC)cc(C(=O)O)c3)cn2)C1.
What is the InChIKey of 3-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]-5-methoxybenzoic acid?
The InChIKey is ZPYVNRUAACCXSA-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H30N4O6/c1-3-36-23-8-4-5-9-24(23)37-21-7-6-10-31(17-21)27-29-15-20(16-30-27)25(32)28-14-18-11-19(26(33)34)13-22(12-18)35-2/h4-5,8-9,11-13,15-16,21H,3,6-7,10,14,17H2,1-2H3,(H,28,32)(H,33,34)/t21-/m1/s1.
What are the key properties of 3-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]-5-methoxybenzoic acid?
3-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]-5-methoxybenzoic acid has a molecular weight of 506.56 g/mol, XLogP of 3.56, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]-5-methoxybenzoic acid is sourced from PubChem (CID 118366225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).