2-[1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]propan-2-ylamino]ethanesulfonic acid

C24H27N5O6S — CID 177022254

IUPAC2-[1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]propan-2-ylamino]ethanesulfonic acid
SMILESCOc1cc2ncc3c(N)nc(-c4cncc(OCC(C)NCCS(=O)(=O)O)c4)cc3c2cc1OC
InChIInChI=1S/C24H27N5O6S/c1-14(27-4-5-36(30,31)32)13-35-16-6-15(10-26-11-16)20-7-17-18-8-22(33-2)23(34-3)9-21(18)28-12-19(17)24(25)29-20/h6-12,14,27H,4-5,13H2,1-3H3,(H2,25,29)(H,30,31,32)
InChIKeyQDSWZCQSLWULEF-UHFFFAOYSA-N
MW513.58 g/mol
LogP2.69
Rot. Bonds10

About 2-[1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]propan-2-ylamino]ethanesulfonic acid

2-[1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]propan-2-ylamino]ethanesulfonic acid (PubChem CID 177022254) has the molecular formula C24H27N5O6S and a molecular weight of 513.58 g/mol. Its IUPAC name is 2-[1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]propan-2-ylamino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]propan-2-ylamino]ethanesulfonic acid
PubChem CID177022254
Molecular FormulaC24H27N5O6S
Molecular Weight513.58 g/mol
Exact Mass513.17
IUPAC Name2-[1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]propan-2-ylamino]ethanesulfonic acid
SMILESCOc1cc2ncc3c(N)nc(-c4cncc(OCC(C)NCCS(=O)(=O)O)c4)cc3c2cc1OC
InChIInChI=1S/C24H27N5O6S/c1-14(27-4-5-36(30,31)32)13-35-16-6-15(10-26-11-16)20-7-17-18-8-22(33-2)23(34-3)9-21(18)28-12-19(17)24(25)29-20/h6-12,14,27H,4-5,13H2,1-3H3,(H2,25,29)(H,30,31,32)
InChIKeyQDSWZCQSLWULEF-UHFFFAOYSA-N
XLogP2.69
TPSA158.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]butan-2-ylamino]ethanesulfonic acid
CID 177022255
2-[5-(2-aminopropoxy)-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine
CID 69169898
2-[5-(3-aminopropoxy)-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine
CID 69171263
tert-butyl N-[(2S)-1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]butan-2-yl]carbamate
CID 91362706
2-[5-[(2S)-2-aminobutoxy]-3-pyridinyl]-9-methoxy-8-(2,2,2-trifluoroethoxy)benzo[f][2,7]naphthyridin-4-amine
CID 69171280
2-[5-[(2S)-2-aminobutoxy]-3-pyridinyl]-9-methoxy-8-(2-methoxyethoxy)benzo[f][2,7]naphthyridin-4-amine
CID 69171285
2-[5-[(2S)-2-amino-3-(2-chlorophenyl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine
CID 46193131
2-[5-[(2R)-2-amino-3-[(4-chloro-2-pyridinyl)oxy]propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine
CID 69171077
[2-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]-3,3-dimethylbutyl]carbamic acid
CID 69233388
2-[5-[(2R)-2-amino-3-(1-methylimidazol-2-yl)sulfanylpropoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine
CID 69190372
2-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine
CID 46193129
2-[5-[(4-amino-2-pyridinyl)oxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine
CID 69170042

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]propan-2-ylamino]ethanesulfonic acid?
The IUPAC name of 2-[1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]propan-2-ylamino]ethanesulfonic acid (CID 177022254) is 2-[1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]propan-2-ylamino]ethanesulfonic acid.
What is the SMILES notation for 2-[1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]propan-2-ylamino]ethanesulfonic acid?
The canonical SMILES for 2-[1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]propan-2-ylamino]ethanesulfonic acid is COc1cc2ncc3c(N)nc(-c4cncc(OCC(C)NCCS(=O)(=O)O)c4)cc3c2cc1OC.
What is the InChIKey of 2-[1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]propan-2-ylamino]ethanesulfonic acid?
The InChIKey is QDSWZCQSLWULEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O6S/c1-14(27-4-5-36(30,31)32)13-35-16-6-15(10-26-11-16)20-7-17-18-8-22(33-2)23(34-3)9-21(18)28-12-19(17)24(25)29-20/h6-12,14,27H,4-5,13H2,1-3H3,(H2,25,29)(H,30,31,32).
What are the key properties of 2-[1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]propan-2-ylamino]ethanesulfonic acid?
2-[1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]propan-2-ylamino]ethanesulfonic acid has a molecular weight of 513.58 g/mol, XLogP of 2.69, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]propan-2-ylamino]ethanesulfonic acid is sourced from PubChem (CID 177022254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).