5-[(4-methylbenzoyl)amino]-2-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]pyridine-3-carboxylic acid

C26H36N4O4 — CID 83283318

IUPAC5-[(4-methylbenzoyl)amino]-2-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]pyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)Nc2cnc(N3CCC(N(C)CCCOC(C)C)CC3)c(C(=O)O)c2)cc1
InChIInChI=1S/C26H36N4O4/c1-18(2)34-15-5-12-29(4)22-10-13-30(14-11-22)24-23(26(32)33)16-21(17-27-24)28-25(31)20-8-6-19(3)7-9-20/h6-9,16-18,22H,5,10-15H2,1-4H3,(H,28,31)(H,32,33)
InChIKeyVOMDNDYILRXQKW-UHFFFAOYSA-N
MW468.60 g/mol
LogP4.06
Rot. Bonds10

About 5-[(4-methylbenzoyl)amino]-2-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]pyridine-3-carboxylic acid

5-[(4-methylbenzoyl)amino]-2-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 83283318) has the molecular formula C26H36N4O4 and a molecular weight of 468.60 g/mol. Its IUPAC name is 5-[(4-methylbenzoyl)amino]-2-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4-methylbenzoyl)amino]-2-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]pyridine-3-carboxylic acid
PubChem CID83283318
Molecular FormulaC26H36N4O4
Molecular Weight468.60 g/mol
Exact Mass468.27
IUPAC Name5-[(4-methylbenzoyl)amino]-2-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]pyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)Nc2cnc(N3CCC(N(C)CCCOC(C)C)CC3)c(C(=O)O)c2)cc1
InChIInChI=1S/C26H36N4O4/c1-18(2)34-15-5-12-29(4)22-10-13-30(14-11-22)24-23(26(32)33)16-21(17-27-24)28-25(31)20-8-6-19(3)7-9-20/h6-9,16-18,22H,5,10-15H2,1-4H3,(H,28,31)(H,32,33)
InChIKeyVOMDNDYILRXQKW-UHFFFAOYSA-N
XLogP4.06
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 5-[(4-methylbenzoyl)amino]-2-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[(4-methylbenzoyl)amino]-2-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]pyridine-3-carboxylic acid (CID 83283318) is 5-[(4-methylbenzoyl)amino]-2-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[(4-methylbenzoyl)amino]-2-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[(4-methylbenzoyl)amino]-2-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]pyridine-3-carboxylic acid is Cc1ccc(C(=O)Nc2cnc(N3CCC(N(C)CCCOC(C)C)CC3)c(C(=O)O)c2)cc1.
What is the InChIKey of 5-[(4-methylbenzoyl)amino]-2-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is VOMDNDYILRXQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O4/c1-18(2)34-15-5-12-29(4)22-10-13-30(14-11-22)24-23(26(32)33)16-21(17-27-24)28-25(31)20-8-6-19(3)7-9-20/h6-9,16-18,22H,5,10-15H2,1-4H3,(H,28,31)(H,32,33).
What are the key properties of 5-[(4-methylbenzoyl)amino]-2-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]pyridine-3-carboxylic acid?
5-[(4-methylbenzoyl)amino]-2-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 468.60 g/mol, XLogP of 4.06, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylbenzoyl)amino]-2-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 83283318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).