3-[cyclopropyl-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]carbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid

C26H32Cl2N4O5 — CID 66899230

IUPAC3-[cyclopropyl-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]carbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid
SMILESCOCCNc1cc(Cl)c(Cl)c(CN(C(=O)C2CN(C(=O)O)CCC2c2ccn(C)c(=O)c2)C2CC2)c1
InChIInChI=1S/C26H32Cl2N4O5/c1-30-8-5-16(12-23(30)33)20-6-9-31(26(35)36)15-21(20)25(34)32(19-3-4-19)14-17-11-18(29-7-10-37-2)13-22(27)24(17)28/h5,8,11-13,19-21,29H,3-4,6-7,9-10,14-15H2,1-2H3,(H,35,36)
InChIKeyANTPQUGCDSDULP-UHFFFAOYSA-N
MW551.47 g/mol
LogP4.03
Rot. Bonds9

About 3-[cyclopropyl-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]carbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid

3-[cyclopropyl-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]carbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid (PubChem CID 66899230) has the molecular formula C26H32Cl2N4O5 and a molecular weight of 551.47 g/mol. Its IUPAC name is 3-[cyclopropyl-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]carbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[cyclopropyl-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]carbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid
PubChem CID66899230
Molecular FormulaC26H32Cl2N4O5
Molecular Weight551.47 g/mol
Exact Mass550.17
IUPAC Name3-[cyclopropyl-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]carbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid
SMILESCOCCNc1cc(Cl)c(Cl)c(CN(C(=O)C2CN(C(=O)O)CCC2c2ccn(C)c(=O)c2)C2CC2)c1
InChIInChI=1S/C26H32Cl2N4O5/c1-30-8-5-16(12-23(30)33)20-6-9-31(26(35)36)15-21(20)25(34)32(19-3-4-19)14-17-11-18(29-7-10-37-2)13-22(27)24(17)28/h5,8,11-13,19-21,29H,3-4,6-7,9-10,14-15H2,1-2H3,(H,35,36)
InChIKeyANTPQUGCDSDULP-UHFFFAOYSA-N
XLogP4.03
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.47
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[cyclopropyl-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]carbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]carbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid?
The IUPAC name of 3-[cyclopropyl-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]carbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid (CID 66899230) is 3-[cyclopropyl-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]carbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[cyclopropyl-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]carbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid?
The canonical SMILES for 3-[cyclopropyl-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]carbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid is COCCNc1cc(Cl)c(Cl)c(CN(C(=O)C2CN(C(=O)O)CCC2c2ccn(C)c(=O)c2)C2CC2)c1.
What is the InChIKey of 3-[cyclopropyl-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]carbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid?
The InChIKey is ANTPQUGCDSDULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl2N4O5/c1-30-8-5-16(12-23(30)33)20-6-9-31(26(35)36)15-21(20)25(34)32(19-3-4-19)14-17-11-18(29-7-10-37-2)13-22(27)24(17)28/h5,8,11-13,19-21,29H,3-4,6-7,9-10,14-15H2,1-2H3,(H,35,36).
What are the key properties of 3-[cyclopropyl-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]carbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid?
3-[cyclopropyl-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]carbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid has a molecular weight of 551.47 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]carbamoyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 66899230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).