7-(benzylamino)-3-(2-methylpentoxy)-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one

C35H50N2O3 — CID 70251246

IUPAC7-(benzylamino)-3-(2-methylpentoxy)-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one
SMILESCC=C(CC)Oc1c(OCC(C)CCC)c(=O)n(CCCCCCCC)c2cc(NCc3ccccc3)ccc12
InChIInChI=1S/C35H50N2O3/c1-6-10-11-12-13-17-23-37-32-24-29(36-25-28-19-15-14-16-20-28)21-22-31(32)33(40-30(8-3)9-4)34(35(37)38)39-26-27(5)18-7-2/h8,14-16,19-22,24,27,36H,6-7,9-13,17-18,23,25-26H2,1-5H3
InChIKeyPTJXTQFJHKIJBW-UHFFFAOYSA-N
MW546.80 g/mol
LogP9.48
Rot. Bonds18

About 7-(benzylamino)-3-(2-methylpentoxy)-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one

7-(benzylamino)-3-(2-methylpentoxy)-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one (PubChem CID 70251246) has the molecular formula C35H50N2O3 and a molecular weight of 546.80 g/mol. Its IUPAC name is 7-(benzylamino)-3-(2-methylpentoxy)-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one.

Molecular Properties

Compound Name7-(benzylamino)-3-(2-methylpentoxy)-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one
PubChem CID70251246
Molecular FormulaC35H50N2O3
Molecular Weight546.80 g/mol
Exact Mass546.38
IUPAC Name7-(benzylamino)-3-(2-methylpentoxy)-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one
SMILESCC=C(CC)Oc1c(OCC(C)CCC)c(=O)n(CCCCCCCC)c2cc(NCc3ccccc3)ccc12
InChIInChI=1S/C35H50N2O3/c1-6-10-11-12-13-17-23-37-32-24-29(36-25-28-19-15-14-16-20-28)21-22-31(32)33(40-30(8-3)9-4)34(35(37)38)39-26-27(5)18-7-2/h8,14-16,19-22,24,27,36H,6-7,9-13,17-18,23,25-26H2,1-5H3
InChIKeyPTJXTQFJHKIJBW-UHFFFAOYSA-N
XLogP9.48
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.80
LogP ≤ 59.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-(benzylamino)-3-(2-methylpentoxy)-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one with MolForge

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Related Compounds

1-hexyl-3-(2-methylpentoxy)-7-nitro-4-pent-2-en-3-yloxyquinolin-2-one
CID 70251200
7-(benzylamino)-4-butoxy-3-hydroxy-1-octylquinolin-2-one
CID 23300253
7-amino-1-ethyl-3-(2-methylpentoxy)-4-pent-2-en-3-yloxyquinolin-2-one
CID 70252810
7-(benzylamino)-3-(3,7-dimethylocta-2,6-dienoxy)-4-(3-methylbut-2-enoxy)-1-octylquinolin-2-one
CID 54275076
(7-acetamido-1-hexyl-2-oxo-4-pent-2-en-3-yloxyquinolin-3-yl) formate
CID 173290333
7-amino-3-butoxy-1-hexyl-4-pent-2-en-3-yloxyquinolin-2-one
CID 70248186
1-butyl-4-pent-2-en-3-yloxy-3-propan-2-yloxy-7-(prop-2-enylamino)quinolin-2-one
CID 70248066
7-amino-4-hydroxy-3-(2-methylpentoxy)-1-octylquinolin-2-one
CID 54713972
3-hexoxy-7-nitro-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one
CID 70251846
1-hexyl-7-nitro-4-pent-2-en-3-yloxy-3-propan-2-yloxyquinolin-2-one
CID 70251863
4-hexoxy-1-hexyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139718175
3-butoxy-7-hydroxy-1-octyl-4-phenylmethoxyquinolin-2-one
CID 139718046

Frequently Asked Questions

What is the IUPAC name of 7-(benzylamino)-3-(2-methylpentoxy)-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one?
The IUPAC name of 7-(benzylamino)-3-(2-methylpentoxy)-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one (CID 70251246) is 7-(benzylamino)-3-(2-methylpentoxy)-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one.
What is the SMILES notation for 7-(benzylamino)-3-(2-methylpentoxy)-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one?
The canonical SMILES for 7-(benzylamino)-3-(2-methylpentoxy)-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one is CC=C(CC)Oc1c(OCC(C)CCC)c(=O)n(CCCCCCCC)c2cc(NCc3ccccc3)ccc12.
What is the InChIKey of 7-(benzylamino)-3-(2-methylpentoxy)-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one?
The InChIKey is PTJXTQFJHKIJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N2O3/c1-6-10-11-12-13-17-23-37-32-24-29(36-25-28-19-15-14-16-20-28)21-22-31(32)33(40-30(8-3)9-4)34(35(37)38)39-26-27(5)18-7-2/h8,14-16,19-22,24,27,36H,6-7,9-13,17-18,23,25-26H2,1-5H3.
What are the key properties of 7-(benzylamino)-3-(2-methylpentoxy)-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one?
7-(benzylamino)-3-(2-methylpentoxy)-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one has a molecular weight of 546.80 g/mol, XLogP of 9.48, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzylamino)-3-(2-methylpentoxy)-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one is sourced from PubChem (CID 70251246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).