7-(4-acetyl-3-methyl-5-nitrophenoxy)-2-(3,4-dihydro-2H-quinolin-1-yl)heptanamide

C25H31N3O5 — CID 70052774

IUPAC7-(4-acetyl-3-methyl-5-nitrophenoxy)-2-(3,4-dihydro-2H-quinolin-1-yl)heptanamide
SMILESCC(=O)c1c(C)cc(OCCCCCC(C(N)=O)N2CCCc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C25H31N3O5/c1-17-15-20(16-23(28(31)32)24(17)18(2)29)33-14-7-3-4-12-22(25(26)30)27-13-8-10-19-9-5-6-11-21(19)27/h5-6,9,11,15-16,22H,3-4,7-8,10,12-14H2,1-2H3,(H2,26,30)
InChIKeyPCTPTQBTBDYJQE-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.35
Rot. Bonds11

About 7-(4-acetyl-3-methyl-5-nitrophenoxy)-2-(3,4-dihydro-2H-quinolin-1-yl)heptanamide

7-(4-acetyl-3-methyl-5-nitrophenoxy)-2-(3,4-dihydro-2H-quinolin-1-yl)heptanamide (PubChem CID 70052774) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is 7-(4-acetyl-3-methyl-5-nitrophenoxy)-2-(3,4-dihydro-2H-quinolin-1-yl)heptanamide.

Molecular Properties

Compound Name7-(4-acetyl-3-methyl-5-nitrophenoxy)-2-(3,4-dihydro-2H-quinolin-1-yl)heptanamide
PubChem CID70052774
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name7-(4-acetyl-3-methyl-5-nitrophenoxy)-2-(3,4-dihydro-2H-quinolin-1-yl)heptanamide
SMILESCC(=O)c1c(C)cc(OCCCCCC(C(N)=O)N2CCCc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C25H31N3O5/c1-17-15-20(16-23(28(31)32)24(17)18(2)29)33-14-7-3-4-12-22(25(26)30)27-13-8-10-19-9-5-6-11-21(19)27/h5-6,9,11,15-16,22H,3-4,7-8,10,12-14H2,1-2H3,(H2,26,30)
InChIKeyPCTPTQBTBDYJQE-UHFFFAOYSA-N
XLogP4.35
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4-acetyl-3-methyl-5-nitrophenoxy)-2-(3,4-dihydro-2H-quinolin-1-yl)heptanamide?
The IUPAC name of 7-(4-acetyl-3-methyl-5-nitrophenoxy)-2-(3,4-dihydro-2H-quinolin-1-yl)heptanamide (CID 70052774) is 7-(4-acetyl-3-methyl-5-nitrophenoxy)-2-(3,4-dihydro-2H-quinolin-1-yl)heptanamide.
What is the SMILES notation for 7-(4-acetyl-3-methyl-5-nitrophenoxy)-2-(3,4-dihydro-2H-quinolin-1-yl)heptanamide?
The canonical SMILES for 7-(4-acetyl-3-methyl-5-nitrophenoxy)-2-(3,4-dihydro-2H-quinolin-1-yl)heptanamide is CC(=O)c1c(C)cc(OCCCCCC(C(N)=O)N2CCCc3ccccc32)cc1[N+](=O)[O-].
What is the InChIKey of 7-(4-acetyl-3-methyl-5-nitrophenoxy)-2-(3,4-dihydro-2H-quinolin-1-yl)heptanamide?
The InChIKey is PCTPTQBTBDYJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-17-15-20(16-23(28(31)32)24(17)18(2)29)33-14-7-3-4-12-22(25(26)30)27-13-8-10-19-9-5-6-11-21(19)27/h5-6,9,11,15-16,22H,3-4,7-8,10,12-14H2,1-2H3,(H2,26,30).
What are the key properties of 7-(4-acetyl-3-methyl-5-nitrophenoxy)-2-(3,4-dihydro-2H-quinolin-1-yl)heptanamide?
7-(4-acetyl-3-methyl-5-nitrophenoxy)-2-(3,4-dihydro-2H-quinolin-1-yl)heptanamide has a molecular weight of 453.54 g/mol, XLogP of 4.35, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-acetyl-3-methyl-5-nitrophenoxy)-2-(3,4-dihydro-2H-quinolin-1-yl)heptanamide is sourced from PubChem (CID 70052774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).