(7-acetamido-1-hexyl-2-oxo-4-pent-2-en-3-yloxyquinolin-3-yl) formate

C23H30N2O5 — CID 173290333

IUPAC(7-acetamido-1-hexyl-2-oxo-4-pent-2-en-3-yloxyquinolin-3-yl) formate
SMILESCC=C(CC)Oc1c(OC=O)c(=O)n(CCCCCC)c2cc(NC(C)=O)ccc12
InChIInChI=1S/C23H30N2O5/c1-5-8-9-10-13-25-20-14-17(24-16(4)27)11-12-19(20)21(30-18(6-2)7-3)22(23(25)28)29-15-26/h6,11-12,14-15H,5,7-10,13H2,1-4H3,(H,24,27)
InChIKeyOKVZZSSZDORSTQ-UHFFFAOYSA-N
MW414.50 g/mol
LogP4.77
Rot. Bonds11

About (7-acetamido-1-hexyl-2-oxo-4-pent-2-en-3-yloxyquinolin-3-yl) formate

(7-acetamido-1-hexyl-2-oxo-4-pent-2-en-3-yloxyquinolin-3-yl) formate (PubChem CID 173290333) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is (7-acetamido-1-hexyl-2-oxo-4-pent-2-en-3-yloxyquinolin-3-yl) formate.

Molecular Properties

Compound Name(7-acetamido-1-hexyl-2-oxo-4-pent-2-en-3-yloxyquinolin-3-yl) formate
PubChem CID173290333
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Name(7-acetamido-1-hexyl-2-oxo-4-pent-2-en-3-yloxyquinolin-3-yl) formate
SMILESCC=C(CC)Oc1c(OC=O)c(=O)n(CCCCCC)c2cc(NC(C)=O)ccc12
InChIInChI=1S/C23H30N2O5/c1-5-8-9-10-13-25-20-14-17(24-16(4)27)11-12-19(20)21(30-18(6-2)7-3)22(23(25)28)29-15-26/h6,11-12,14-15H,5,7-10,13H2,1-4H3,(H,24,27)
InChIKeyOKVZZSSZDORSTQ-UHFFFAOYSA-N
XLogP4.77
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(7-acetamido-4-butoxy-1-hexyl-2-oxoquinolin-3-yl) formate
CID 23301038
N-(1-hexyl-3,4-dimethoxy-2-oxoquinolin-7-yl)acetamide
CID 21217778
7-amino-3-butoxy-1-hexyl-4-pent-2-en-3-yloxyquinolin-2-one
CID 70248186
7-(benzylamino)-3-(2-methylpentoxy)-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one
CID 70251246
(7-amino-1-ethyl-2-oxo-4-pent-2-en-3-yloxyquinolin-3-yl) formate
CID 173286494
1-butyl-4-pent-2-en-3-yloxy-3-propan-2-yloxy-7-(prop-2-enylamino)quinolin-2-one
CID 70248066
3-hexoxy-7-nitro-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one
CID 70251846
[4-butoxy-1-butyl-2-oxo-7-(prop-2-enylamino)quinolin-3-yl] formate
CID 23301053
1-hexyl-7-nitro-4-pent-2-en-3-yloxy-3-propan-2-yloxyquinolin-2-one
CID 70251863
7-amino-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-4-pent-2-en-3-yloxyquinolin-2-one
CID 70252670
1-hexyl-3-(2-methylpentoxy)-7-nitro-4-pent-2-en-3-yloxyquinolin-2-one
CID 70251200
N-[1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxo-3-prop-2-enoxyquinolin-7-yl]acetamide
CID 23301166

Frequently Asked Questions

What is the IUPAC name of (7-acetamido-1-hexyl-2-oxo-4-pent-2-en-3-yloxyquinolin-3-yl) formate?
The IUPAC name of (7-acetamido-1-hexyl-2-oxo-4-pent-2-en-3-yloxyquinolin-3-yl) formate (CID 173290333) is (7-acetamido-1-hexyl-2-oxo-4-pent-2-en-3-yloxyquinolin-3-yl) formate.
What is the SMILES notation for (7-acetamido-1-hexyl-2-oxo-4-pent-2-en-3-yloxyquinolin-3-yl) formate?
The canonical SMILES for (7-acetamido-1-hexyl-2-oxo-4-pent-2-en-3-yloxyquinolin-3-yl) formate is CC=C(CC)Oc1c(OC=O)c(=O)n(CCCCCC)c2cc(NC(C)=O)ccc12.
What is the InChIKey of (7-acetamido-1-hexyl-2-oxo-4-pent-2-en-3-yloxyquinolin-3-yl) formate?
The InChIKey is OKVZZSSZDORSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-5-8-9-10-13-25-20-14-17(24-16(4)27)11-12-19(20)21(30-18(6-2)7-3)22(23(25)28)29-15-26/h6,11-12,14-15H,5,7-10,13H2,1-4H3,(H,24,27).
What are the key properties of (7-acetamido-1-hexyl-2-oxo-4-pent-2-en-3-yloxyquinolin-3-yl) formate?
(7-acetamido-1-hexyl-2-oxo-4-pent-2-en-3-yloxyquinolin-3-yl) formate has a molecular weight of 414.50 g/mol, XLogP of 4.77, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-acetamido-1-hexyl-2-oxo-4-pent-2-en-3-yloxyquinolin-3-yl) formate is sourced from PubChem (CID 173290333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).