3-[[5-[2-[(3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]piperidine-1-carboxylic acid

C23H27N7O4 — CID 68748000

IUPAC3-[[5-[2-[(3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]piperidine-1-carboxylic acid
SMILESCOc1cccc(CNC(=O)c2cc(-c3nnn(CC4CCCN(C(=O)O)C4)n3)cc(C)n2)c1
InChIInChI=1S/C23H27N7O4/c1-15-9-18(11-20(25-15)22(31)24-12-16-5-3-7-19(10-16)34-2)21-26-28-30(27-21)14-17-6-4-8-29(13-17)23(32)33/h3,5,7,9-11,17H,4,6,8,12-14H2,1-2H3,(H,24,31)(H,32,33)
InChIKeyOPYTYZTWZQYMON-UHFFFAOYSA-N
MW465.51 g/mol
LogP2.37
Rot. Bonds7

About 3-[[5-[2-[(3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]piperidine-1-carboxylic acid

3-[[5-[2-[(3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]piperidine-1-carboxylic acid (PubChem CID 68748000) has the molecular formula C23H27N7O4 and a molecular weight of 465.51 g/mol. Its IUPAC name is 3-[[5-[2-[(3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[5-[2-[(3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]piperidine-1-carboxylic acid
PubChem CID68748000
Molecular FormulaC23H27N7O4
Molecular Weight465.51 g/mol
Exact Mass465.21
IUPAC Name3-[[5-[2-[(3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]piperidine-1-carboxylic acid
SMILESCOc1cccc(CNC(=O)c2cc(-c3nnn(CC4CCCN(C(=O)O)C4)n3)cc(C)n2)c1
InChIInChI=1S/C23H27N7O4/c1-15-9-18(11-20(25-15)22(31)24-12-16-5-3-7-19(10-16)34-2)21-26-28-30(27-21)14-17-6-4-8-29(13-17)23(32)33/h3,5,7,9-11,17H,4,6,8,12-14H2,1-2H3,(H,24,31)(H,32,33)
InChIKeyOPYTYZTWZQYMON-UHFFFAOYSA-N
XLogP2.37
TPSA135.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-[(3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[[5-[2-[(3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]piperidine-1-carboxylic acid (CID 68748000) is 3-[[5-[2-[(3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[[5-[2-[(3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[[5-[2-[(3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]piperidine-1-carboxylic acid is COc1cccc(CNC(=O)c2cc(-c3nnn(CC4CCCN(C(=O)O)C4)n3)cc(C)n2)c1.
What is the InChIKey of 3-[[5-[2-[(3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]piperidine-1-carboxylic acid?
The InChIKey is OPYTYZTWZQYMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O4/c1-15-9-18(11-20(25-15)22(31)24-12-16-5-3-7-19(10-16)34-2)21-26-28-30(27-21)14-17-6-4-8-29(13-17)23(32)33/h3,5,7,9-11,17H,4,6,8,12-14H2,1-2H3,(H,24,31)(H,32,33).
What are the key properties of 3-[[5-[2-[(3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]piperidine-1-carboxylic acid?
3-[[5-[2-[(3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]piperidine-1-carboxylic acid has a molecular weight of 465.51 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[2-[(3-methoxyphenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]tetrazol-2-yl]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68748000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).