2-[[5-[[1-(7-ethenylquinolin-5-yl)cyclopropyl]carbamoyl]-4-methyl-2-nitrophenoxy]methyl]azetidine-1-carboxylic acid

C27H26N4O6 — CID 175879105

IUPAC2-[[5-[[1-(7-ethenylquinolin-5-yl)cyclopropyl]carbamoyl]-4-methyl-2-nitrophenoxy]methyl]azetidine-1-carboxylic acid
SMILESC=Cc1cc(C2(NC(=O)c3cc(OCC4CCN4C(=O)O)c([N+](=O)[O-])cc3C)CC2)c2cccnc2c1
InChIInChI=1S/C27H26N4O6/c1-3-17-12-21(19-5-4-9-28-22(19)13-17)27(7-8-27)29-25(32)20-14-24(23(31(35)36)11-16(20)2)37-15-18-6-10-30(18)26(33)34/h3-5,9,11-14,18H,1,6-8,10,15H2,2H3,(H,29,32)(H,33,34)
InChIKeyYDYHCXVKUOTQNM-UHFFFAOYSA-N
MW502.53 g/mol
LogP4.64
Rot. Bonds8

About 2-[[5-[[1-(7-ethenylquinolin-5-yl)cyclopropyl]carbamoyl]-4-methyl-2-nitrophenoxy]methyl]azetidine-1-carboxylic acid

2-[[5-[[1-(7-ethenylquinolin-5-yl)cyclopropyl]carbamoyl]-4-methyl-2-nitrophenoxy]methyl]azetidine-1-carboxylic acid (PubChem CID 175879105) has the molecular formula C27H26N4O6 and a molecular weight of 502.53 g/mol. Its IUPAC name is 2-[[5-[[1-(7-ethenylquinolin-5-yl)cyclopropyl]carbamoyl]-4-methyl-2-nitrophenoxy]methyl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[[5-[[1-(7-ethenylquinolin-5-yl)cyclopropyl]carbamoyl]-4-methyl-2-nitrophenoxy]methyl]azetidine-1-carboxylic acid
PubChem CID175879105
Molecular FormulaC27H26N4O6
Molecular Weight502.53 g/mol
Exact Mass502.19
IUPAC Name2-[[5-[[1-(7-ethenylquinolin-5-yl)cyclopropyl]carbamoyl]-4-methyl-2-nitrophenoxy]methyl]azetidine-1-carboxylic acid
SMILESC=Cc1cc(C2(NC(=O)c3cc(OCC4CCN4C(=O)O)c([N+](=O)[O-])cc3C)CC2)c2cccnc2c1
InChIInChI=1S/C27H26N4O6/c1-3-17-12-21(19-5-4-9-28-22(19)13-17)27(7-8-27)29-25(32)20-14-24(23(31(35)36)11-16(20)2)37-15-18-6-10-30(18)26(33)34/h3-5,9,11-14,18H,1,6-8,10,15H2,2H3,(H,29,32)(H,33,34)
InChIKeyYDYHCXVKUOTQNM-UHFFFAOYSA-N
XLogP4.64
TPSA134.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[1-(7-ethenylquinolin-5-yl)cyclopropyl]carbamoyl]-4-methyl-2-nitrophenoxy]methyl]azetidine-1-carboxylic acid?
The IUPAC name of 2-[[5-[[1-(7-ethenylquinolin-5-yl)cyclopropyl]carbamoyl]-4-methyl-2-nitrophenoxy]methyl]azetidine-1-carboxylic acid (CID 175879105) is 2-[[5-[[1-(7-ethenylquinolin-5-yl)cyclopropyl]carbamoyl]-4-methyl-2-nitrophenoxy]methyl]azetidine-1-carboxylic acid.
What is the SMILES notation for 2-[[5-[[1-(7-ethenylquinolin-5-yl)cyclopropyl]carbamoyl]-4-methyl-2-nitrophenoxy]methyl]azetidine-1-carboxylic acid?
The canonical SMILES for 2-[[5-[[1-(7-ethenylquinolin-5-yl)cyclopropyl]carbamoyl]-4-methyl-2-nitrophenoxy]methyl]azetidine-1-carboxylic acid is C=Cc1cc(C2(NC(=O)c3cc(OCC4CCN4C(=O)O)c([N+](=O)[O-])cc3C)CC2)c2cccnc2c1.
What is the InChIKey of 2-[[5-[[1-(7-ethenylquinolin-5-yl)cyclopropyl]carbamoyl]-4-methyl-2-nitrophenoxy]methyl]azetidine-1-carboxylic acid?
The InChIKey is YDYHCXVKUOTQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O6/c1-3-17-12-21(19-5-4-9-28-22(19)13-17)27(7-8-27)29-25(32)20-14-24(23(31(35)36)11-16(20)2)37-15-18-6-10-30(18)26(33)34/h3-5,9,11-14,18H,1,6-8,10,15H2,2H3,(H,29,32)(H,33,34).
What are the key properties of 2-[[5-[[1-(7-ethenylquinolin-5-yl)cyclopropyl]carbamoyl]-4-methyl-2-nitrophenoxy]methyl]azetidine-1-carboxylic acid?
2-[[5-[[1-(7-ethenylquinolin-5-yl)cyclopropyl]carbamoyl]-4-methyl-2-nitrophenoxy]methyl]azetidine-1-carboxylic acid has a molecular weight of 502.53 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[1-(7-ethenylquinolin-5-yl)cyclopropyl]carbamoyl]-4-methyl-2-nitrophenoxy]methyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 175879105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).