7-amino-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one

C32H48N2O3 — CID 70252670

IUPAC7-amino-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one
SMILESCC=C(CC)Oc1c(OC/C=C(\C)CCC=C(C)C)c(=O)n(CCCCCCCC)c2cc(N)ccc12
InChIInChI=1S/C32H48N2O3/c1-7-10-11-12-13-14-21-34-29-23-26(33)18-19-28(29)30(37-27(8-2)9-3)31(32(34)35)36-22-20-25(6)17-15-16-24(4)5/h8,16,18-20,23H,7,9-15,17,21-22,33H2,1-6H3/b25-20+,27-8?
InChIKeyUMKNOKQXKYTBII-UZGVRRPGSA-N
MW508.75 g/mol
LogP8.71
Rot. Bonds16

About 7-amino-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one

7-amino-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one (PubChem CID 70252670) has the molecular formula C32H48N2O3 and a molecular weight of 508.75 g/mol. Its IUPAC name is 7-amino-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one.

Molecular Properties

Compound Name7-amino-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one
PubChem CID70252670
Molecular FormulaC32H48N2O3
Molecular Weight508.75 g/mol
Exact Mass508.37
IUPAC Name7-amino-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one
SMILESCC=C(CC)Oc1c(OC/C=C(\C)CCC=C(C)C)c(=O)n(CCCCCCCC)c2cc(N)ccc12
InChIInChI=1S/C32H48N2O3/c1-7-10-11-12-13-14-21-34-29-23-26(33)18-19-28(29)30(37-27(8-2)9-3)31(32(34)35)36-22-20-25(6)17-15-16-24(4)5/h8,16,18-20,23H,7,9-15,17,21-22,33H2,1-6H3/b25-20+,27-8?
InChIKeyUMKNOKQXKYTBII-UZGVRRPGSA-N
XLogP8.71
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.75
LogP ≤ 58.71
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'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-amino-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

7-amino-3,4-bis(3,7-dimethylocta-2,6-dienoxy)-1-hexylquinolin-2-one
CID 54250246
7-amino-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3-hydroxyquinolin-2-one
CID 23300129
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one
CID 70248210
7-amino-3-butoxy-1-hexyl-4-pent-2-en-3-yloxyquinolin-2-one
CID 70248186
[7-amino-4-(3-methylbut-2-enoxy)-1-octyl-2-oxoquinolin-3-yl] acetate
CID 23301111
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-hydroxy-1-octyl-3-prop-2-enoxyquinolin-2-one
CID 139718328
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethoxy-1-octylquinolin-2-one
CID 139718282
4-butoxy-1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-octoxyquinolin-2-one
CID 139718047
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-3,4-dimethoxyquinolin-2-one
CID 139717384
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-nitro-3-octoxy-1-octylquinolin-2-one
CID 23300964
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-7-nitro-3-prop-2-enoxyquinolin-2-one
CID 23300954
1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-3-hexoxyquinolin-2-one
CID 23300272

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one?
The IUPAC name of 7-amino-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one (CID 70252670) is 7-amino-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one.
What is the SMILES notation for 7-amino-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one?
The canonical SMILES for 7-amino-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one is CC=C(CC)Oc1c(OC/C=C(\C)CCC=C(C)C)c(=O)n(CCCCCCCC)c2cc(N)ccc12.
What is the InChIKey of 7-amino-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one?
The InChIKey is UMKNOKQXKYTBII-UZGVRRPGSA-N. The full InChI is InChI=1S/C32H48N2O3/c1-7-10-11-12-13-14-21-34-29-23-26(33)18-19-28(29)30(37-27(8-2)9-3)31(32(34)35)36-22-20-25(6)17-15-16-24(4)5/h8,16,18-20,23H,7,9-15,17,21-22,33H2,1-6H3/b25-20+,27-8?.
What are the key properties of 7-amino-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one?
7-amino-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one has a molecular weight of 508.75 g/mol, XLogP of 8.71, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one is sourced from PubChem (CID 70252670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).