N-[4-[[5-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]quinolin-8-yl]oxymethyl]-2-pyridinyl]-2-methoxyacetamide;deuterio(iodo)methane

C34H38IN7O5 — CID 161257863

About N-[4-[[5-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]quinolin-8-yl]oxymethyl]-2-pyridinyl]-2-methoxyacetamide;deuterio(iodo)methane

N-[4-[[5-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]quinolin-8-yl]oxymethyl]-2-pyridinyl]-2-methoxyacetamide;deuterio(iodo)methane (PubChem CID 161257863) has the molecular formula C34H38IN7O5 and a molecular weight of 752.63 g/mol. Its IUPAC name is N-[4-[[5-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]quinolin-8-yl]oxymethyl]-2-pyridinyl]-2-methoxyacetamide;deuterio(iodo)methane.

Molecular Properties

• Compound Name: N-[4-[[5-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]quinolin-8-yl]oxymethyl]-2-pyridinyl]-2-methoxyacetamide;deuterio(iodo)methane
• PubChem CID: 161257863
• Molecular Formula: C34H38IN7O5
• Molecular Weight: 752.63 g/mol
• Exact Mass: 752.20
• IUPAC Name: N-[4-[[5-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]quinolin-8-yl]oxymethyl]-2-pyridinyl]-2-methoxyacetamide;deuterio(iodo)methane
• SMILES: COCC(=O)Nc1cc(COc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(OC)cc3)c3cccnc23)ccn1.[2H]CI
• InChI: InChI=1S/C33H35N7O5.CH3I/c1-33(2,3)27-18-29(40(39-27)22-8-10-23(44-5)11-9-22)38-32(42)36-25-12-13-26(31-24(25)7-6-15-35-31)45-19-21-14-16-34-28(17-21)37-30(41)20-43-4;1-2/h6-18H,19-20H2,1-5H3,(H,34,37,41)(H2,36,38,42);1H3/i;1D
• InChIKey: VCDZYUPDRNCLEX-DIYDOPDJSA-N
• XLogP: 6.98
• TPSA: 141.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.63
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]quinolin-8-yl]oxymethyl]-2-pyridinyl]-2-methoxyacetamide;deuterio(iodo)methane?

The IUPAC name of N-[4-[[5-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]quinolin-8-yl]oxymethyl]-2-pyridinyl]-2-methoxyacetamide;deuterio(iodo)methane (CID 161257863) is N-[4-[[5-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]quinolin-8-yl]oxymethyl]-2-pyridinyl]-2-methoxyacetamide;deuterio(iodo)methane.

What is the SMILES notation for N-[4-[[5-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]quinolin-8-yl]oxymethyl]-2-pyridinyl]-2-methoxyacetamide;deuterio(iodo)methane?

The canonical SMILES for N-[4-[[5-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]quinolin-8-yl]oxymethyl]-2-pyridinyl]-2-methoxyacetamide;deuterio(iodo)methane is COCC(=O)Nc1cc(COc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(OC)cc3)c3cccnc23)ccn1.[2H]CI.

What is the InChIKey of N-[4-[[5-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]quinolin-8-yl]oxymethyl]-2-pyridinyl]-2-methoxyacetamide;deuterio(iodo)methane?

The InChIKey is VCDZYUPDRNCLEX-DIYDOPDJSA-N. The full InChI is InChI=1S/C33H35N7O5.CH3I/c1-33(2,3)27-18-29(40(39-27)22-8-10-23(44-5)11-9-22)38-32(42)36-25-12-13-26(31-24(25)7-6-15-35-31)45-19-21-14-16-34-28(17-21)37-30(41)20-43-4;1-2/h6-18H,19-20H2,1-5H3,(H,34,37,41)(H2,36,38,42);1H3/i;1D.

What are the key properties of N-[4-[[5-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]quinolin-8-yl]oxymethyl]-2-pyridinyl]-2-methoxyacetamide;deuterio(iodo)methane?

N-[4-[[5-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]quinolin-8-yl]oxymethyl]-2-pyridinyl]-2-methoxyacetamide;deuterio(iodo)methane has a molecular weight of 752.63 g/mol, XLogP of 6.98, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]quinolin-8-yl]oxymethyl]-2-pyridinyl]-2-methoxyacetamide;deuterio(iodo)methane is sourced from PubChem (CID 161257863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).