methyl 10-oxo-10-(1,10-phenanthrolin-5-ylamino)decanoate

C23H27N3O3 — CID 68545365

IUPACmethyl 10-oxo-10-(1,10-phenanthrolin-5-ylamino)decanoate
SMILESCOC(=O)CCCCCCCCC(=O)Nc1cc2cccnc2c2ncccc12
InChIInChI=1S/C23H27N3O3/c1-29-21(28)13-7-5-3-2-4-6-12-20(27)26-19-16-17-10-8-14-24-22(17)23-18(19)11-9-15-25-23/h8-11,14-16H,2-7,12-13H2,1H3,(H,26,27)
InChIKeyPOVSOPYEATYZDN-UHFFFAOYSA-N
MW393.49 g/mol
LogP5.02
Rot. Bonds10

About methyl 10-oxo-10-(1,10-phenanthrolin-5-ylamino)decanoate

methyl 10-oxo-10-(1,10-phenanthrolin-5-ylamino)decanoate (PubChem CID 68545365) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is methyl 10-oxo-10-(1,10-phenanthrolin-5-ylamino)decanoate.

Molecular Properties

Compound Namemethyl 10-oxo-10-(1,10-phenanthrolin-5-ylamino)decanoate
PubChem CID68545365
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Namemethyl 10-oxo-10-(1,10-phenanthrolin-5-ylamino)decanoate
SMILESCOC(=O)CCCCCCCCC(=O)Nc1cc2cccnc2c2ncccc12
InChIInChI=1S/C23H27N3O3/c1-29-21(28)13-7-5-3-2-4-6-12-20(27)26-19-16-17-10-8-14-24-22(17)23-18(19)11-9-15-25-23/h8-11,14-16H,2-7,12-13H2,1H3,(H,26,27)
InChIKeyPOVSOPYEATYZDN-UHFFFAOYSA-N
XLogP5.02
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

6-oxo-N-(1,10-phenanthrolin-5-yl)heptanamide
CID 20704834
10-oxo-10-(1,10-phenanthrolin-5-ylamino)decanoic acid
CID 68544848
ethane;5-oxo-5-(1,10-phenanthrolin-5-ylamino)pentanoic acid
CID 144761202
methyl 4-oxo-4-(quinolin-8-ylamino)butanoate
CID 47150813
4-amino-N-(1,10-phenanthrolin-5-yl)butanamide;4-N-(3-aminopropyl)-7-N-methyl-1,10-phenanthroline-4,7-dicarboxamide
CID 162227256
3-ethyl-3-methyl-N-(1,10-phenanthrolin-5-yl)heptanamide
CID 144610995
4-(4,4-dimethyl-2,6-dioxocyclohexyl)-4-oxo-N-(1,10-phenanthrolin-5-yl)butanamide
CID 91324787
N-quinolin-8-ylundecanamide
CID 3567928
methyl 6-isoquinolin-1-ylhexanoate
CID 18979293
3-[[5-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-5-oxopentyl]amino]-3-oxo-2-[[5-oxo-5-(1,10-phenanthrolin-5-ylamino)pentanoyl]amino]propane-1-sulfonic acid
CID 59523612
6-(methylamino)-N-[6-(pyridin-3-ylmethoxy)quinolin-8-yl]hexanamide
CID 143593150
4-methoxy-N-(8-methoxyquinolin-5-yl)butanamide
CID 47383104

Frequently Asked Questions

What is the IUPAC name of methyl 10-oxo-10-(1,10-phenanthrolin-5-ylamino)decanoate?
The IUPAC name of methyl 10-oxo-10-(1,10-phenanthrolin-5-ylamino)decanoate (CID 68545365) is methyl 10-oxo-10-(1,10-phenanthrolin-5-ylamino)decanoate.
What is the SMILES notation for methyl 10-oxo-10-(1,10-phenanthrolin-5-ylamino)decanoate?
The canonical SMILES for methyl 10-oxo-10-(1,10-phenanthrolin-5-ylamino)decanoate is COC(=O)CCCCCCCCC(=O)Nc1cc2cccnc2c2ncccc12.
What is the InChIKey of methyl 10-oxo-10-(1,10-phenanthrolin-5-ylamino)decanoate?
The InChIKey is POVSOPYEATYZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-29-21(28)13-7-5-3-2-4-6-12-20(27)26-19-16-17-10-8-14-24-22(17)23-18(19)11-9-15-25-23/h8-11,14-16H,2-7,12-13H2,1H3,(H,26,27).
What are the key properties of methyl 10-oxo-10-(1,10-phenanthrolin-5-ylamino)decanoate?
methyl 10-oxo-10-(1,10-phenanthrolin-5-ylamino)decanoate has a molecular weight of 393.49 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-oxo-10-(1,10-phenanthrolin-5-ylamino)decanoate is sourced from PubChem (CID 68545365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).