1-[(2,6-dimethoxyphenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid

C29H33NO6 — CID 3648118

IUPAC1-[(2,6-dimethoxyphenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(C(c2c(OC)cccc2OC)N2CCCCC2C(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C29H33NO6/c1-33-24-13-9-14-25(34-2)27(24)28(30-17-8-7-12-22(30)29(31)32)21-15-16-23(26(18-21)35-3)36-19-20-10-5-4-6-11-20/h4-6,9-11,13-16,18,22,28H,7-8,12,17,19H2,1-3H3,(H,31,32)
InChIKeyMXOFQBDOLJNOIL-UHFFFAOYSA-N
MW491.58 g/mol
LogP5.32
Rot. Bonds10

About 1-[(2,6-dimethoxyphenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid

1-[(2,6-dimethoxyphenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 3648118) has the molecular formula C29H33NO6 and a molecular weight of 491.58 g/mol. Its IUPAC name is 1-[(2,6-dimethoxyphenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,6-dimethoxyphenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID3648118
Molecular FormulaC29H33NO6
Molecular Weight491.58 g/mol
Exact Mass491.23
IUPAC Name1-[(2,6-dimethoxyphenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(C(c2c(OC)cccc2OC)N2CCCCC2C(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C29H33NO6/c1-33-24-13-9-14-25(34-2)27(24)28(30-17-8-7-12-22(30)29(31)32)21-15-16-23(26(18-21)35-3)36-19-20-10-5-4-6-11-20/h4-6,9-11,13-16,18,22,28H,7-8,12,17,19H2,1-3H3,(H,31,32)
InChIKeyMXOFQBDOLJNOIL-UHFFFAOYSA-N
XLogP5.32
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.58
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2,6-dimethoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3267303
1-[(2,6-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3908765
1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3999767
1-[(2,4-difluorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4664053
1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5023664
1-[(2,4-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4289855
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3442662
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
CID 3641007
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 4529678
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5028549
1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3536032
1-[(5-chloro-2-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4022993

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dimethoxyphenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(2,6-dimethoxyphenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid (CID 3648118) is 1-[(2,6-dimethoxyphenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2,6-dimethoxyphenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(2,6-dimethoxyphenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid is COc1cc(C(c2c(OC)cccc2OC)N2CCCCC2C(=O)O)ccc1OCc1ccccc1.
What is the InChIKey of 1-[(2,6-dimethoxyphenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is MXOFQBDOLJNOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO6/c1-33-24-13-9-14-25(34-2)27(24)28(30-17-8-7-12-22(30)29(31)32)21-15-16-23(26(18-21)35-3)36-19-20-10-5-4-6-11-20/h4-6,9-11,13-16,18,22,28H,7-8,12,17,19H2,1-3H3,(H,31,32).
What are the key properties of 1-[(2,6-dimethoxyphenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid?
1-[(2,6-dimethoxyphenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 491.58 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dimethoxyphenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3648118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).