5-tert-butyl-4-hydroxy-9-methoxy-8-(3-methoxypropoxy)-N,N-dimethyl-2-oxo-5,6-dihydro-1H-1,10-phenanthroline-3-carboxamide

C24H33N3O6 — CID 148950467

IUPAC5-tert-butyl-4-hydroxy-9-methoxy-8-(3-methoxypropoxy)-N,N-dimethyl-2-oxo-5,6-dihydro-1H-1,10-phenanthroline-3-carboxamide
SMILESCOCCCOc1cc2c(nc1OC)-c1[nH]c(=O)c(C(=O)N(C)C)c(O)c1C(C(C)(C)C)C2
InChIInChI=1S/C24H33N3O6/c1-24(2,3)14-11-13-12-15(33-10-8-9-31-6)22(32-7)26-18(13)19-16(14)20(28)17(21(29)25-19)23(30)27(4)5/h12,14H,8-11H2,1-7H3,(H2,25,28,29)
InChIKeyPPVSFUWCAKPIAF-UHFFFAOYSA-N
MW459.54 g/mol
LogP2.95
Rot. Bonds7

About 5-tert-butyl-4-hydroxy-9-methoxy-8-(3-methoxypropoxy)-N,N-dimethyl-2-oxo-5,6-dihydro-1H-1,10-phenanthroline-3-carboxamide

5-tert-butyl-4-hydroxy-9-methoxy-8-(3-methoxypropoxy)-N,N-dimethyl-2-oxo-5,6-dihydro-1H-1,10-phenanthroline-3-carboxamide (PubChem CID 148950467) has the molecular formula C24H33N3O6 and a molecular weight of 459.54 g/mol. Its IUPAC name is 5-tert-butyl-4-hydroxy-9-methoxy-8-(3-methoxypropoxy)-N,N-dimethyl-2-oxo-5,6-dihydro-1H-1,10-phenanthroline-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-4-hydroxy-9-methoxy-8-(3-methoxypropoxy)-N,N-dimethyl-2-oxo-5,6-dihydro-1H-1,10-phenanthroline-3-carboxamide
PubChem CID148950467
Molecular FormulaC24H33N3O6
Molecular Weight459.54 g/mol
Exact Mass459.24
IUPAC Name5-tert-butyl-4-hydroxy-9-methoxy-8-(3-methoxypropoxy)-N,N-dimethyl-2-oxo-5,6-dihydro-1H-1,10-phenanthroline-3-carboxamide
SMILESCOCCCOc1cc2c(nc1OC)-c1[nH]c(=O)c(C(=O)N(C)C)c(O)c1C(C(C)(C)C)C2
InChIInChI=1S/C24H33N3O6/c1-24(2,3)14-11-13-12-15(33-10-8-9-31-6)22(32-7)26-18(13)19-16(14)20(28)17(21(29)25-19)23(30)27(4)5/h12,14H,8-11H2,1-7H3,(H2,25,28,29)
InChIKeyPPVSFUWCAKPIAF-UHFFFAOYSA-N
XLogP2.95
TPSA113.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-tert-butyl-4-hydroxy-9-methoxy-8-(3-methoxypropoxy)-N,N-dimethyl-2-oxo-5,6-dihydro-1H-1,10-phenanthroline-3-carboxamide with MolForge

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Related Compounds

4-methoxy-5-(3-methoxypropoxy)-11,11-dimethyl-15-oxo-8,12-dioxa-3,16-diazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,13-pentaene-14-carboxylic acid
CID 139507476
5-tert-butyl-1-cyclopropyl-9-methoxy-8-(3-methoxypropoxy)-2-oxo-5,6-dihydro-1,10-phenanthroline-3-carbonitrile
CID 171440121
7-tert-butyl-2-methoxy-3-(3-methoxypropoxy)-7,8-dihydro-6H-oxepino[3,2-b]pyridin-9-one
CID 147399980
2-methoxy-3-(3-methoxypropoxy)-10-oxo-6-propan-2-yl-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid
CID 139462144
(6S)-2-methoxy-3-(3-methoxypropoxy)-10-oxo-6-propan-2-yl-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid
CID 139462206
8-(3-methoxypropoxy)-9-(methylamino)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylic acid
CID 139491696
methyl 9-chloro-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylate
CID 155766445
N'-acetyl-2-methoxy-3-(3-methoxypropoxy)-10-oxo-6-propan-2-yl-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carbohydrazide
CID 139581886
4-[2-(dimethylamino)ethoxy]-9-methoxy-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylic acid
CID 139490408
6-tert-butyl-2-cyclopropyl-11-hydroxy-3-(3-methoxypropoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid
CID 155045543
ethyl 6-tert-butyl-5-ethyl-11-fluoro-2-methoxy-3-(3-methoxypropoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate
CID 142301245
6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-8-methyl-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid
CID 138523971

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-hydroxy-9-methoxy-8-(3-methoxypropoxy)-N,N-dimethyl-2-oxo-5,6-dihydro-1H-1,10-phenanthroline-3-carboxamide?
The IUPAC name of 5-tert-butyl-4-hydroxy-9-methoxy-8-(3-methoxypropoxy)-N,N-dimethyl-2-oxo-5,6-dihydro-1H-1,10-phenanthroline-3-carboxamide (CID 148950467) is 5-tert-butyl-4-hydroxy-9-methoxy-8-(3-methoxypropoxy)-N,N-dimethyl-2-oxo-5,6-dihydro-1H-1,10-phenanthroline-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-4-hydroxy-9-methoxy-8-(3-methoxypropoxy)-N,N-dimethyl-2-oxo-5,6-dihydro-1H-1,10-phenanthroline-3-carboxamide?
The canonical SMILES for 5-tert-butyl-4-hydroxy-9-methoxy-8-(3-methoxypropoxy)-N,N-dimethyl-2-oxo-5,6-dihydro-1H-1,10-phenanthroline-3-carboxamide is COCCCOc1cc2c(nc1OC)-c1[nH]c(=O)c(C(=O)N(C)C)c(O)c1C(C(C)(C)C)C2.
What is the InChIKey of 5-tert-butyl-4-hydroxy-9-methoxy-8-(3-methoxypropoxy)-N,N-dimethyl-2-oxo-5,6-dihydro-1H-1,10-phenanthroline-3-carboxamide?
The InChIKey is PPVSFUWCAKPIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O6/c1-24(2,3)14-11-13-12-15(33-10-8-9-31-6)22(32-7)26-18(13)19-16(14)20(28)17(21(29)25-19)23(30)27(4)5/h12,14H,8-11H2,1-7H3,(H2,25,28,29).
What are the key properties of 5-tert-butyl-4-hydroxy-9-methoxy-8-(3-methoxypropoxy)-N,N-dimethyl-2-oxo-5,6-dihydro-1H-1,10-phenanthroline-3-carboxamide?
5-tert-butyl-4-hydroxy-9-methoxy-8-(3-methoxypropoxy)-N,N-dimethyl-2-oxo-5,6-dihydro-1H-1,10-phenanthroline-3-carboxamide has a molecular weight of 459.54 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-hydroxy-9-methoxy-8-(3-methoxypropoxy)-N,N-dimethyl-2-oxo-5,6-dihydro-1H-1,10-phenanthroline-3-carboxamide is sourced from PubChem (CID 148950467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).