methyl 3-[2-[(1S)-6-(N,4-dimethylanilino)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylate;methyl 3-[2-[(1R)-6-(N,4-dimethylanilino)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylate

C54H62N6O4 — CID 158811387

IUPACmethyl 3-[2-[(1S)-6-(N,4-dimethylanilino)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylate;methyl 3-[2-[(1R)-6-(N,4-dimethylanilino)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1CC[C@@H]1c2ccc(N(C)c3ccc(C)cc3)cc2CCN1C.COC(=O)c1ccncc1CC[C@H]1c2ccc(N(C)c3ccc(C)cc3)cc2CCN1C
InChIInChI=1S/2C27H31N3O2/c2*1-19-5-8-22(9-6-19)30(3)23-10-11-24-20(17-23)14-16-29(2)26(24)12-7-21-18-28-15-13-25(21)27(31)32-4/h2*5-6,8-11,13,15,17-18,26H,7,12,14,16H2,1-4H3/t2*26-/m10/s1
InChIKeyIUSSVCDBZAYKKO-UVZIVPAYSA-N
MW859.13 g/mol
LogP10.21
Rot. Bonds12

About methyl 3-[2-[(1S)-6-(N,4-dimethylanilino)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylate;methyl 3-[2-[(1R)-6-(N,4-dimethylanilino)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylate

methyl 3-[2-[(1S)-6-(N,4-dimethylanilino)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylate;methyl 3-[2-[(1R)-6-(N,4-dimethylanilino)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylate (PubChem CID 158811387) has the molecular formula C54H62N6O4 and a molecular weight of 859.13 g/mol. Its IUPAC name is methyl 3-[2-[(1S)-6-(N,4-dimethylanilino)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylate;methyl 3-[2-[(1R)-6-(N,4-dimethylanilino)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[(1S)-6-(N,4-dimethylanilino)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylate;methyl 3-[2-[(1R)-6-(N,4-dimethylanilino)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylate
PubChem CID158811387
Molecular FormulaC54H62N6O4
Molecular Weight859.13 g/mol
Exact Mass858.48
IUPAC Namemethyl 3-[2-[(1S)-6-(N,4-dimethylanilino)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylate;methyl 3-[2-[(1R)-6-(N,4-dimethylanilino)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1CC[C@@H]1c2ccc(N(C)c3ccc(C)cc3)cc2CCN1C.COC(=O)c1ccncc1CC[C@H]1c2ccc(N(C)c3ccc(C)cc3)cc2CCN1C
InChIInChI=1S/2C27H31N3O2/c2*1-19-5-8-22(9-6-19)30(3)23-10-11-24-20(17-23)14-16-29(2)26(24)12-7-21-18-28-15-13-25(21)27(31)32-4/h2*5-6,8-11,13,15,17-18,26H,7,12,14,16H2,1-4H3/t2*26-/m10/s1
InChIKeyIUSSVCDBZAYKKO-UVZIVPAYSA-N
XLogP10.21
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.13
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 3-[2-[(1S)-6-(N,4-dimethylanilino)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylate;methyl 3-[2-[(1R)-6-(N,4-dimethylanilino)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(1S)-6-(N,4-dimethylanilino)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylate;methyl 3-[2-[(1R)-6-(N,4-dimethylanilino)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylate?
The IUPAC name of methyl 3-[2-[(1S)-6-(N,4-dimethylanilino)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylate;methyl 3-[2-[(1R)-6-(N,4-dimethylanilino)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylate (CID 158811387) is methyl 3-[2-[(1S)-6-(N,4-dimethylanilino)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylate;methyl 3-[2-[(1R)-6-(N,4-dimethylanilino)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-[2-[(1S)-6-(N,4-dimethylanilino)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylate;methyl 3-[2-[(1R)-6-(N,4-dimethylanilino)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 3-[2-[(1S)-6-(N,4-dimethylanilino)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylate;methyl 3-[2-[(1R)-6-(N,4-dimethylanilino)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylate is COC(=O)c1ccncc1CC[C@@H]1c2ccc(N(C)c3ccc(C)cc3)cc2CCN1C.COC(=O)c1ccncc1CC[C@H]1c2ccc(N(C)c3ccc(C)cc3)cc2CCN1C.
What is the InChIKey of methyl 3-[2-[(1S)-6-(N,4-dimethylanilino)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylate;methyl 3-[2-[(1R)-6-(N,4-dimethylanilino)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylate?
The InChIKey is IUSSVCDBZAYKKO-UVZIVPAYSA-N. The full InChI is InChI=1S/2C27H31N3O2/c2*1-19-5-8-22(9-6-19)30(3)23-10-11-24-20(17-23)14-16-29(2)26(24)12-7-21-18-28-15-13-25(21)27(31)32-4/h2*5-6,8-11,13,15,17-18,26H,7,12,14,16H2,1-4H3/t2*26-/m10/s1.
What are the key properties of methyl 3-[2-[(1S)-6-(N,4-dimethylanilino)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylate;methyl 3-[2-[(1R)-6-(N,4-dimethylanilino)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylate?
methyl 3-[2-[(1S)-6-(N,4-dimethylanilino)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylate;methyl 3-[2-[(1R)-6-(N,4-dimethylanilino)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylate has a molecular weight of 859.13 g/mol, XLogP of 10.21, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(1S)-6-(N,4-dimethylanilino)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylate;methyl 3-[2-[(1R)-6-(N,4-dimethylanilino)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylate is sourced from PubChem (CID 158811387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).