1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]-4-naphthalen-2-yloxypiperidine-4-carboxylic acid

C23H23N3O3 — CID 70719777

IUPAC1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]-4-naphthalen-2-yloxypiperidine-4-carboxylic acid
SMILESCc1[nH]c(CN2CCC(Oc3ccc4ccccc4c3)(C(=O)O)CC2)cc1C#N
InChIInChI=1S/C23H23N3O3/c1-16-19(14-24)12-20(25-16)15-26-10-8-23(9-11-26,22(27)28)29-21-7-6-17-4-2-3-5-18(17)13-21/h2-7,12-13,25H,8-11,15H2,1H3,(H,27,28)
InChIKeyPZWNUYZWOVGVCF-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.85
Rot. Bonds5

About 1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]-4-naphthalen-2-yloxypiperidine-4-carboxylic acid

1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]-4-naphthalen-2-yloxypiperidine-4-carboxylic acid (PubChem CID 70719777) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is 1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]-4-naphthalen-2-yloxypiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]-4-naphthalen-2-yloxypiperidine-4-carboxylic acid
PubChem CID70719777
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]-4-naphthalen-2-yloxypiperidine-4-carboxylic acid
SMILESCc1[nH]c(CN2CCC(Oc3ccc4ccccc4c3)(C(=O)O)CC2)cc1C#N
InChIInChI=1S/C23H23N3O3/c1-16-19(14-24)12-20(25-16)15-26-10-8-23(9-11-26,22(27)28)29-21-7-6-17-4-2-3-5-18(17)13-21/h2-7,12-13,25H,8-11,15H2,1H3,(H,27,28)
InChIKeyPZWNUYZWOVGVCF-UHFFFAOYSA-N
XLogP3.85
TPSA89.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]-4-naphthalen-2-yloxypiperidine-4-carboxylic acid with MolForge

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Related Compounds

1-[(2-ethylpyrimidin-5-yl)methyl]-4-naphthalen-2-yloxypiperidine-4-carboxylic acid
CID 70710195
1-[(2-cyanophenyl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
CID 56915565
4-naphthalen-2-yloxy-1-[[(3R)-oxolan-3-yl]methyl]piperidine-4-carboxylic acid
CID 95862486
4-(3-tert-butylpyrazol-1-yl)-1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]piperidine-4-carboxylic acid
CID 70735142
1-[(4-cyanophenyl)methyl]-4-phenoxypiperidine-4-carboxylic acid
CID 56892141
4-naphthalen-2-yloxy-1-[(1-prop-2-enylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid
CID 70774741
4-naphthalen-2-yloxy-1-piperidin-3-ylpiperidine-4-carboxylic acid
CID 56892945
4-(4-methylphenoxy)-1-(2-phenylethyl)piperidine-4-carboxylic acid
CID 56894887
4-(2,3-dihydro-1H-inden-5-yloxy)-1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid
CID 70775931
1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-phenoxypiperidine-4-carboxylic acid
CID 70786667
4-(2,3-dihydro-1H-inden-5-yloxy)-1-(thiophen-3-ylmethyl)piperidine-4-carboxylic acid
CID 70736479
4-(3-methylphenoxy)-1-(oxolan-3-ylmethyl)piperidine-4-carboxylic acid
CID 70788551

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]-4-naphthalen-2-yloxypiperidine-4-carboxylic acid?
The IUPAC name of 1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]-4-naphthalen-2-yloxypiperidine-4-carboxylic acid (CID 70719777) is 1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]-4-naphthalen-2-yloxypiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]-4-naphthalen-2-yloxypiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]-4-naphthalen-2-yloxypiperidine-4-carboxylic acid is Cc1[nH]c(CN2CCC(Oc3ccc4ccccc4c3)(C(=O)O)CC2)cc1C#N.
What is the InChIKey of 1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]-4-naphthalen-2-yloxypiperidine-4-carboxylic acid?
The InChIKey is PZWNUYZWOVGVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-16-19(14-24)12-20(25-16)15-26-10-8-23(9-11-26,22(27)28)29-21-7-6-17-4-2-3-5-18(17)13-21/h2-7,12-13,25H,8-11,15H2,1H3,(H,27,28).
What are the key properties of 1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]-4-naphthalen-2-yloxypiperidine-4-carboxylic acid?
1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]-4-naphthalen-2-yloxypiperidine-4-carboxylic acid has a molecular weight of 389.46 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]-4-naphthalen-2-yloxypiperidine-4-carboxylic acid is sourced from PubChem (CID 70719777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).