6-(N,4-dimethylanilino)-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C26H28N4O4 — CID 130177054

IUPAC6-(N,4-dimethylanilino)-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCOC(=O)c1ccncc1NCC1c2ccc(N(C)c3ccc(C)cc3)cc2CCN1C(=O)O
InChIInChI=1S/C26H28N4O4/c1-17-4-6-19(7-5-17)29(2)20-8-9-21-18(14-20)11-13-30(26(32)33)24(21)16-28-23-15-27-12-10-22(23)25(31)34-3/h4-10,12,14-15,24,28H,11,13,16H2,1-3H3,(H,32,33)
InChIKeyYDXLMYLNKNHYCB-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.63
Rot. Bonds6

About 6-(N,4-dimethylanilino)-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

6-(N,4-dimethylanilino)-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 130177054) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is 6-(N,4-dimethylanilino)-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-(N,4-dimethylanilino)-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID130177054
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name6-(N,4-dimethylanilino)-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCOC(=O)c1ccncc1NCC1c2ccc(N(C)c3ccc(C)cc3)cc2CCN1C(=O)O
InChIInChI=1S/C26H28N4O4/c1-17-4-6-19(7-5-17)29(2)20-8-9-21-18(14-20)11-13-30(26(32)33)24(21)16-28-23-15-27-12-10-22(23)25(31)34-3/h4-10,12,14-15,24,28H,11,13,16H2,1-3H3,(H,32,33)
InChIKeyYDXLMYLNKNHYCB-UHFFFAOYSA-N
XLogP4.63
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(N,4-dimethylanilino)-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 6-(N,4-dimethylanilino)-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 130177054) is 6-(N,4-dimethylanilino)-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 6-(N,4-dimethylanilino)-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 6-(N,4-dimethylanilino)-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is COC(=O)c1ccncc1NCC1c2ccc(N(C)c3ccc(C)cc3)cc2CCN1C(=O)O.
What is the InChIKey of 6-(N,4-dimethylanilino)-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is YDXLMYLNKNHYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-17-4-6-19(7-5-17)29(2)20-8-9-21-18(14-20)11-13-30(26(32)33)24(21)16-28-23-15-27-12-10-22(23)25(31)34-3/h4-10,12,14-15,24,28H,11,13,16H2,1-3H3,(H,32,33).
What are the key properties of 6-(N,4-dimethylanilino)-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
6-(N,4-dimethylanilino)-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 460.53 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(N,4-dimethylanilino)-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 130177054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).