8-(3-methoxypropoxy)-9-(methylamino)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylic acid

C21H27N3O5 — CID 139491696

IUPAC8-(3-methoxypropoxy)-9-(methylamino)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylic acid
SMILESCNc1nc2c(cc1OCCCOC)CC(C(C)C)c1cc(C(=O)O)c(=O)[nH]c1-2
InChIInChI=1S/C21H27N3O5/c1-11(2)13-8-12-9-16(29-7-5-6-28-4)19(22-3)23-17(12)18-14(13)10-15(21(26)27)20(25)24-18/h9-11,13H,5-8H2,1-4H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeyPYAKTHQOGKZKIU-UHFFFAOYSA-N
MW401.46 g/mol
LogP2.89
Rot. Bonds8

About 8-(3-methoxypropoxy)-9-(methylamino)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylic acid

8-(3-methoxypropoxy)-9-(methylamino)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylic acid (PubChem CID 139491696) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is 8-(3-methoxypropoxy)-9-(methylamino)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylic acid.

Molecular Properties

Compound Name8-(3-methoxypropoxy)-9-(methylamino)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylic acid
PubChem CID139491696
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name8-(3-methoxypropoxy)-9-(methylamino)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylic acid
SMILESCNc1nc2c(cc1OCCCOC)CC(C(C)C)c1cc(C(=O)O)c(=O)[nH]c1-2
InChIInChI=1S/C21H27N3O5/c1-11(2)13-8-12-9-16(29-7-5-6-28-4)19(22-3)23-17(12)18-14(13)10-15(21(26)27)20(25)24-18/h9-11,13H,5-8H2,1-4H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeyPYAKTHQOGKZKIU-UHFFFAOYSA-N
XLogP2.89
TPSA113.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 9-chloro-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylate
CID 155766445
8-butoxy-9-chloro-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylic acid
CID 162123340
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
9-chloro-8-(3-methoxypropoxy)-5-methyl-2-oxo-5-propan-2-yl-1,6-dihydrobenzo[h]quinoline-3-carboxylic acid
CID 147575516
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
1-benzyl-4-hydroxy-N-(2-methoxyethyl)-9-(2-methoxyethylamino)-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1,10-phenanthroline-3-carboxamide
CID 139490269
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
methyl 1-benzyl-9-cyclopropyl-4-hydroxy-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1,10-phenanthroline-3-carboxylate
CID 139490174
10-fluoro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251877
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-(3-methoxypropoxy)-6-methylpyridine-3-carboxylic acid
CID 81225924

Frequently Asked Questions

What is the IUPAC name of 8-(3-methoxypropoxy)-9-(methylamino)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylic acid?
The IUPAC name of 8-(3-methoxypropoxy)-9-(methylamino)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylic acid (CID 139491696) is 8-(3-methoxypropoxy)-9-(methylamino)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylic acid.
What is the SMILES notation for 8-(3-methoxypropoxy)-9-(methylamino)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylic acid?
The canonical SMILES for 8-(3-methoxypropoxy)-9-(methylamino)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylic acid is CNc1nc2c(cc1OCCCOC)CC(C(C)C)c1cc(C(=O)O)c(=O)[nH]c1-2.
What is the InChIKey of 8-(3-methoxypropoxy)-9-(methylamino)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylic acid?
The InChIKey is PYAKTHQOGKZKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-11(2)13-8-12-9-16(29-7-5-6-28-4)19(22-3)23-17(12)18-14(13)10-15(21(26)27)20(25)24-18/h9-11,13H,5-8H2,1-4H3,(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 8-(3-methoxypropoxy)-9-(methylamino)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylic acid?
8-(3-methoxypropoxy)-9-(methylamino)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylic acid has a molecular weight of 401.46 g/mol, XLogP of 2.89, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methoxypropoxy)-9-(methylamino)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylic acid is sourced from PubChem (CID 139491696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).