N-[2-(3,4-dihydroxyphenyl)ethyl]-7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carboxamide

C24H28N2O6 — CID 11626344

IUPACN-[2-(3,4-dihydroxyphenyl)ethyl]-7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carboxamide
SMILESCCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(O)c(O)c3)c(=O)[nH]c12
InChIInChI=1S/C24H28N2O6/c1-3-4-5-12-32-22-20(31-2)9-7-16-14-17(24(30)26-21(16)22)23(29)25-11-10-15-6-8-18(27)19(28)13-15/h6-9,13-14,27-28H,3-5,10-12H2,1-2H3,(H,25,29)(H,26,30)
InChIKeySYGXMTOEPUHDQA-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.49
Rot. Bonds10

About N-[2-(3,4-dihydroxyphenyl)ethyl]-7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carboxamide

N-[2-(3,4-dihydroxyphenyl)ethyl]-7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carboxamide (PubChem CID 11626344) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is N-[2-(3,4-dihydroxyphenyl)ethyl]-7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydroxyphenyl)ethyl]-7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carboxamide
PubChem CID11626344
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC NameN-[2-(3,4-dihydroxyphenyl)ethyl]-7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carboxamide
SMILESCCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(O)c(O)c3)c(=O)[nH]c12
InChIInChI=1S/C24H28N2O6/c1-3-4-5-12-32-22-20(31-2)9-7-16-14-17(24(30)26-21(16)22)23(29)25-11-10-15-6-8-18(27)19(28)13-15/h6-9,13-14,27-28H,3-5,10-12H2,1-2H3,(H,25,29)(H,26,30)
InChIKeySYGXMTOEPUHDQA-UHFFFAOYSA-N
XLogP3.49
TPSA120.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-aminophenyl)ethyl]-8-butoxy-7-methoxy-2-oxo-1H-quinoline-3-carboxamide
CID 70685024
8-butoxy-N-[2-[1-(2-fluoroethyl)triazol-4-yl]ethyl]-7-methoxy-2-oxo-1H-quinoline-3-carboxamide
CID 56673163
(2R)-2-[(7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carbonyl)amino]-3-phenylpropanoic acid
CID 142970414
N-(1,3-benzodioxol-5-yl)-7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carboxamide
CID 91347123
benzyl 1-[(7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carbonyl)amino]cyclopentane-1-carboxylate
CID 11306720
N-tert-butyl-7-methoxy-2-oxo-8-phenylmethoxy-1H-quinoline-3-carboxamide
CID 142970025
N-[(4-butoxy-3-methoxyphenyl)methyl]-2-oxo-1H-quinoline-3-carboxamide
CID 55694019
N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2,5-dimethoxybenzamide
CID 164627851
N-tert-butyl-7-methoxy-2-oxo-8-[2-oxo-2-(propan-2-ylamino)ethoxy]-1H-quinoline-3-carboxamide
CID 142970240
propyl N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]carbamate
CID 23563491
N-tert-butyl-7-methoxy-2-oxo-8-(2-phenylmethoxypentoxy)-1H-quinoline-3-carboxamide
CID 142969996
N-tert-butyl-8-hydroxy-7-methoxy-2-oxo-1H-quinoline-3-carboxamide
CID 142970056

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carboxamide?
The IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carboxamide (CID 11626344) is N-[2-(3,4-dihydroxyphenyl)ethyl]-7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[2-(3,4-dihydroxyphenyl)ethyl]-7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[2-(3,4-dihydroxyphenyl)ethyl]-7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carboxamide is CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(O)c(O)c3)c(=O)[nH]c12.
What is the InChIKey of N-[2-(3,4-dihydroxyphenyl)ethyl]-7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carboxamide?
The InChIKey is SYGXMTOEPUHDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-3-4-5-12-32-22-20(31-2)9-7-16-14-17(24(30)26-21(16)22)23(29)25-11-10-15-6-8-18(27)19(28)13-15/h6-9,13-14,27-28H,3-5,10-12H2,1-2H3,(H,25,29)(H,26,30).
What are the key properties of N-[2-(3,4-dihydroxyphenyl)ethyl]-7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carboxamide?
N-[2-(3,4-dihydroxyphenyl)ethyl]-7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carboxamide has a molecular weight of 440.50 g/mol, XLogP of 3.49, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydroxyphenyl)ethyl]-7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carboxamide is sourced from PubChem (CID 11626344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).