[6-chloro-3-[[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-methylcarbamic acid

C21H21ClN6O7 — CID 155102980

IUPAC[6-chloro-3-[[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-methylcarbamic acid
SMILESCOc1ccc(COC2CC(NC(=O)c3cnc4c(N(C)C(=O)O)cc(Cl)nn34)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H21ClN6O7/c1-26(21(30)31)15-8-18(22)25-27-16(9-23-19(15)27)20(29)24-12-6-13(7-12)35-10-11-3-4-17(34-2)14(5-11)28(32)33/h3-5,8-9,12-13H,6-7,10H2,1-2H3,(H,24,29)(H,30,31)
InChIKeyMICXCTKQRZFCHV-UHFFFAOYSA-N
MW504.89 g/mol
LogP2.89
Rot. Bonds8

About [6-chloro-3-[[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-methylcarbamic acid

[6-chloro-3-[[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-methylcarbamic acid (PubChem CID 155102980) has the molecular formula C21H21ClN6O7 and a molecular weight of 504.89 g/mol. Its IUPAC name is [6-chloro-3-[[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[6-chloro-3-[[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-methylcarbamic acid
PubChem CID155102980
Molecular FormulaC21H21ClN6O7
Molecular Weight504.89 g/mol
Exact Mass504.12
IUPAC Name[6-chloro-3-[[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-methylcarbamic acid
SMILESCOc1ccc(COC2CC(NC(=O)c3cnc4c(N(C)C(=O)O)cc(Cl)nn34)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H21ClN6O7/c1-26(21(30)31)15-8-18(22)25-27-16(9-23-19(15)27)20(29)24-12-6-13(7-12)35-10-11-3-4-17(34-2)14(5-11)28(32)33/h3-5,8-9,12-13H,6-7,10H2,1-2H3,(H,24,29)(H,30,31)
InChIKeyMICXCTKQRZFCHV-UHFFFAOYSA-N
XLogP2.89
TPSA161.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.89
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 [6-chloro-3-[[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-methylcarbamic acid?
The IUPAC name of [6-chloro-3-[[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-methylcarbamic acid (CID 155102980) is [6-chloro-3-[[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-methylcarbamic acid.
What is the SMILES notation for [6-chloro-3-[[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-methylcarbamic acid?
The canonical SMILES for [6-chloro-3-[[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-methylcarbamic acid is COc1ccc(COC2CC(NC(=O)c3cnc4c(N(C)C(=O)O)cc(Cl)nn34)C2)cc1[N+](=O)[O-].
What is the InChIKey of [6-chloro-3-[[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-methylcarbamic acid?
The InChIKey is MICXCTKQRZFCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O7/c1-26(21(30)31)15-8-18(22)25-27-16(9-23-19(15)27)20(29)24-12-6-13(7-12)35-10-11-3-4-17(34-2)14(5-11)28(32)33/h3-5,8-9,12-13H,6-7,10H2,1-2H3,(H,24,29)(H,30,31).
What are the key properties of [6-chloro-3-[[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-methylcarbamic acid?
[6-chloro-3-[[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-methylcarbamic acid has a molecular weight of 504.89 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-3-[[3-[(4-methoxy-3-nitrophenyl)methoxy]cyclobutyl]carbamoyl]imidazo[1,2-b]pyridazin-8-yl]-methylcarbamic acid is sourced from PubChem (CID 155102980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).