N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-6-pentoxy-1H-quinoline-3-carboxamide

C24H26N2O6 — CID 23555608

IUPACN-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-6-pentoxy-1H-quinoline-3-carboxamide
SMILESCCCCCOc1cc2cc(C(=O)NCc3ccc4c(c3)OCO4)c(=O)[nH]c2cc1OC
InChIInChI=1S/C24H26N2O6/c1-3-4-5-8-30-22-11-16-10-17(24(28)26-18(16)12-20(22)29-2)23(27)25-13-15-6-7-19-21(9-15)32-14-31-19/h6-7,9-12H,3-5,8,13-14H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyCTVHLDFJRQAZMX-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.76
Rot. Bonds9

About N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-6-pentoxy-1H-quinoline-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-6-pentoxy-1H-quinoline-3-carboxamide (PubChem CID 23555608) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-6-pentoxy-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-6-pentoxy-1H-quinoline-3-carboxamide
PubChem CID23555608
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-6-pentoxy-1H-quinoline-3-carboxamide
SMILESCCCCCOc1cc2cc(C(=O)NCc3ccc4c(c3)OCO4)c(=O)[nH]c2cc1OC
InChIInChI=1S/C24H26N2O6/c1-3-4-5-8-30-22-11-16-10-17(24(28)26-18(16)12-20(22)29-2)23(27)25-13-15-6-7-19-21(9-15)32-14-31-19/h6-7,9-12H,3-5,8,13-14H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyCTVHLDFJRQAZMX-UHFFFAOYSA-N
XLogP3.76
TPSA98.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-butoxy-3-methoxyphenyl)methyl]-2-oxo-1H-quinoline-3-carboxamide
CID 55694019
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515
N-(1,3-benzodioxol-5-yl)-7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carboxamide
CID 91347123
1-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1149944
1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)thiourea
CID 3177196
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 110851794
N-[2-(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110326136
N-(1,3-benzodioxol-5-ylmethyl)-4-heptylbenzamide
CID 5104901
1-N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-3-N-(2-methoxyethyl)benzene-1,3-dicarboxamide
CID 10110663
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-butoxyphenyl)-1H-pyrazole-5-carboxamide
CID 71822343
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-2-oxo-1H-quinolin-6-yl)acetamide
CID 110300545
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-pentylbenzene-1,4-dicarboxamide
CID 109047459

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-6-pentoxy-1H-quinoline-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-6-pentoxy-1H-quinoline-3-carboxamide (CID 23555608) is N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-6-pentoxy-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-6-pentoxy-1H-quinoline-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-6-pentoxy-1H-quinoline-3-carboxamide is CCCCCOc1cc2cc(C(=O)NCc3ccc4c(c3)OCO4)c(=O)[nH]c2cc1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-6-pentoxy-1H-quinoline-3-carboxamide?
The InChIKey is CTVHLDFJRQAZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-3-4-5-8-30-22-11-16-10-17(24(28)26-18(16)12-20(22)29-2)23(27)25-13-15-6-7-19-21(9-15)32-14-31-19/h6-7,9-12H,3-5,8,13-14H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-6-pentoxy-1H-quinoline-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-6-pentoxy-1H-quinoline-3-carboxamide has a molecular weight of 438.48 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-6-pentoxy-1H-quinoline-3-carboxamide is sourced from PubChem (CID 23555608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).