N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide;methanol

About N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide;methanol

N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide;methanol (PubChem CID 171645832) has the molecular formula C30H37FN4O5S and a molecular weight of 584.71 g/mol. Its IUPAC name is N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide;methanol.

Molecular Properties

Compound Name	N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide;methanol
PubChem CID	171645832
Molecular Formula	C30H37FN4O5S
Molecular Weight	584.71 g/mol
Exact Mass	584.25
IUPAC Name	N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide;methanol
SMILES	CO.Cc1c(Oc2ccnc3ccc(S(=O)C4CCOC4)cc23)ccc(CC(=O)NC(/C=N/C(C)(C)C)=C/N)c1F
InChI	InChI=1S/C29H33FN4O4S.CH4O/c1-18-25(8-5-19(28(18)30)13-27(35)34-20(15-31)16-33-29(2,3)4)38-26-9-11-32-24-7-6-21(14-23(24)26)39(36)22-10-12-37-17-22;1-2/h5-9,11,14-16,22H,10,12-13,17,31H2,1-4H3,(H,34,35);2H,1H3/b20-15+,33-16+;
InChIKey	BBBCFCAEWIHKIM-NIQZBHOASA-N
XLogP	4.31
TPSA	136.13 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.71
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide;methanol?

The IUPAC name of N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide;methanol (CID 171645832) is N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide;methanol.

What is the SMILES notation for N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide;methanol?

The canonical SMILES for N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide;methanol is CO.Cc1c(Oc2ccnc3ccc(S(=O)C4CCOC4)cc23)ccc(CC(=O)NC(/C=N/C(C)(C)C)=C/N)c1F.

What is the InChIKey of N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide;methanol?

The InChIKey is BBBCFCAEWIHKIM-NIQZBHOASA-N. The full InChI is InChI=1S/C29H33FN4O4S.CH4O/c1-18-25(8-5-19(28(18)30)13-27(35)34-20(15-31)16-33-29(2,3)4)38-26-9-11-32-24-7-6-21(14-23(24)26)39(36)22-10-12-37-17-22;1-2/h5-9,11,14-16,22H,10,12-13,17,31H2,1-4H3,(H,34,35);2H,1H3/b20-15+,33-16+;.

What are the key properties of N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide;methanol?

N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide;methanol has a molecular weight of 584.71 g/mol, XLogP of 4.31, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide;methanol is sourced from PubChem (CID 171645832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).