1-[3-[2-[4-cyano-1-(1-methyl-2-propylpiperidine-3-carbonyl)piperidin-4-yl]phenoxy]propyl]cyclopentane-1-carboxylic acid

C31H45N3O4 — CID 155066360

IUPAC1-[3-[2-[4-cyano-1-(1-methyl-2-propylpiperidine-3-carbonyl)piperidin-4-yl]phenoxy]propyl]cyclopentane-1-carboxylic acid
SMILESCCCC1C(C(=O)N2CCC(C#N)(c3ccccc3OCCCC3(C(=O)O)CCCC3)CC2)CCCN1C
InChIInChI=1S/C31H45N3O4/c1-3-10-26-24(11-8-19-33(26)2)28(35)34-20-17-31(23-32,18-21-34)25-12-4-5-13-27(25)38-22-9-16-30(29(36)37)14-6-7-15-30/h4-5,12-13,24,26H,3,6-11,14-22H2,1-2H3,(H,36,37)
InChIKeyXXXJDCYVEUKYMD-UHFFFAOYSA-N
MW523.72 g/mol
LogP5.38
Rot. Bonds10

About 1-[3-[2-[4-cyano-1-(1-methyl-2-propylpiperidine-3-carbonyl)piperidin-4-yl]phenoxy]propyl]cyclopentane-1-carboxylic acid

1-[3-[2-[4-cyano-1-(1-methyl-2-propylpiperidine-3-carbonyl)piperidin-4-yl]phenoxy]propyl]cyclopentane-1-carboxylic acid (PubChem CID 155066360) has the molecular formula C31H45N3O4 and a molecular weight of 523.72 g/mol. Its IUPAC name is 1-[3-[2-[4-cyano-1-(1-methyl-2-propylpiperidine-3-carbonyl)piperidin-4-yl]phenoxy]propyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-[2-[4-cyano-1-(1-methyl-2-propylpiperidine-3-carbonyl)piperidin-4-yl]phenoxy]propyl]cyclopentane-1-carboxylic acid
PubChem CID155066360
Molecular FormulaC31H45N3O4
Molecular Weight523.72 g/mol
Exact Mass523.34
IUPAC Name1-[3-[2-[4-cyano-1-(1-methyl-2-propylpiperidine-3-carbonyl)piperidin-4-yl]phenoxy]propyl]cyclopentane-1-carboxylic acid
SMILESCCCC1C(C(=O)N2CCC(C#N)(c3ccccc3OCCCC3(C(=O)O)CCCC3)CC2)CCCN1C
InChIInChI=1S/C31H45N3O4/c1-3-10-26-24(11-8-19-33(26)2)28(35)34-20-17-31(23-32,18-21-34)25-12-4-5-13-27(25)38-22-9-16-30(29(36)37)14-6-7-15-30/h4-5,12-13,24,26H,3,6-11,14-22H2,1-2H3,(H,36,37)
InChIKeyXXXJDCYVEUKYMD-UHFFFAOYSA-N
XLogP5.38
TPSA93.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.72
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[4-cyano-1-(1-methyl-2-propylpiperidine-3-carbonyl)piperidin-4-yl]phenoxy]propyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[3-[2-[4-cyano-1-(1-methyl-2-propylpiperidine-3-carbonyl)piperidin-4-yl]phenoxy]propyl]cyclopentane-1-carboxylic acid (CID 155066360) is 1-[3-[2-[4-cyano-1-(1-methyl-2-propylpiperidine-3-carbonyl)piperidin-4-yl]phenoxy]propyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[3-[2-[4-cyano-1-(1-methyl-2-propylpiperidine-3-carbonyl)piperidin-4-yl]phenoxy]propyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[3-[2-[4-cyano-1-(1-methyl-2-propylpiperidine-3-carbonyl)piperidin-4-yl]phenoxy]propyl]cyclopentane-1-carboxylic acid is CCCC1C(C(=O)N2CCC(C#N)(c3ccccc3OCCCC3(C(=O)O)CCCC3)CC2)CCCN1C.
What is the InChIKey of 1-[3-[2-[4-cyano-1-(1-methyl-2-propylpiperidine-3-carbonyl)piperidin-4-yl]phenoxy]propyl]cyclopentane-1-carboxylic acid?
The InChIKey is XXXJDCYVEUKYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O4/c1-3-10-26-24(11-8-19-33(26)2)28(35)34-20-17-31(23-32,18-21-34)25-12-4-5-13-27(25)38-22-9-16-30(29(36)37)14-6-7-15-30/h4-5,12-13,24,26H,3,6-11,14-22H2,1-2H3,(H,36,37).
What are the key properties of 1-[3-[2-[4-cyano-1-(1-methyl-2-propylpiperidine-3-carbonyl)piperidin-4-yl]phenoxy]propyl]cyclopentane-1-carboxylic acid?
1-[3-[2-[4-cyano-1-(1-methyl-2-propylpiperidine-3-carbonyl)piperidin-4-yl]phenoxy]propyl]cyclopentane-1-carboxylic acid has a molecular weight of 523.72 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[4-cyano-1-(1-methyl-2-propylpiperidine-3-carbonyl)piperidin-4-yl]phenoxy]propyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 155066360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).