N-[5-[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]pentyl]-2-methoxyacetamide

About N-[5-[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]pentyl]-2-methoxyacetamide

N-[5-[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]pentyl]-2-methoxyacetamide (PubChem CID 91505438) has the molecular formula C30H40BrN3O5 and a molecular weight of 602.57 g/mol. Its IUPAC name is N-[5-[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]pentyl]-2-methoxyacetamide.

Molecular Properties

Compound Name	N-[5-[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]pentyl]-2-methoxyacetamide
PubChem CID	91505438
Molecular Formula	C30H40BrN3O5
Molecular Weight	602.57 g/mol
Exact Mass	601.22
IUPAC Name	N-[5-[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]pentyl]-2-methoxyacetamide
SMILES	CCCC1CC(=O)C2=C(C1)N=C(C)C(C#N)C2c1cc(Br)c(OCCCCCNC(=O)COC)c(OCC)c1
InChI	InChI=1S/C30H40BrN3O5/c1-5-10-20-13-24-29(25(35)14-20)28(22(17-32)19(3)34-24)21-15-23(31)30(26(16-21)38-6-2)39-12-9-7-8-11-33-27(36)18-37-4/h15-16,20,22,28H,5-14,18H2,1-4H3,(H,33,36)
InChIKey	JQGQDYCBWNABEJ-UHFFFAOYSA-N
XLogP	5.89
TPSA	110.01 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	14
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.57
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]pentyl]-2-methoxyacetamide?

The IUPAC name of N-[5-[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]pentyl]-2-methoxyacetamide (CID 91505438) is N-[5-[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]pentyl]-2-methoxyacetamide.

What is the SMILES notation for N-[5-[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]pentyl]-2-methoxyacetamide?

The canonical SMILES for N-[5-[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]pentyl]-2-methoxyacetamide is CCCC1CC(=O)C2=C(C1)N=C(C)C(C#N)C2c1cc(Br)c(OCCCCCNC(=O)COC)c(OCC)c1.

What is the InChIKey of N-[5-[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]pentyl]-2-methoxyacetamide?

The InChIKey is JQGQDYCBWNABEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40BrN3O5/c1-5-10-20-13-24-29(25(35)14-20)28(22(17-32)19(3)34-24)21-15-23(31)30(26(16-21)38-6-2)39-12-9-7-8-11-33-27(36)18-37-4/h15-16,20,22,28H,5-14,18H2,1-4H3,(H,33,36).

What are the key properties of N-[5-[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]pentyl]-2-methoxyacetamide?

N-[5-[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]pentyl]-2-methoxyacetamide has a molecular weight of 602.57 g/mol, XLogP of 5.89, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-bromo-4-(3-cyano-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-3H-quinolin-4-yl)-6-ethoxyphenoxy]pentyl]-2-methoxyacetamide is sourced from PubChem (CID 91505438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).