methyl 3-[[(1R)-5-(N,4-dimethylanilino)-2,3-dihydro-1H-isoindol-1-yl]methylamino]pyridine-4-carboxylate

C24H26N4O2 — CID 166692794

IUPACmethyl 3-[[(1R)-5-(N,4-dimethylanilino)-2,3-dihydro-1H-isoindol-1-yl]methylamino]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1NC[C@@H]1NCc2cc(N(C)c3ccc(C)cc3)ccc21
InChIInChI=1S/C24H26N4O2/c1-16-4-6-18(7-5-16)28(2)19-8-9-20-17(12-19)13-26-23(20)15-27-22-14-25-11-10-21(22)24(29)30-3/h4-12,14,23,26-27H,13,15H2,1-3H3/t23-/m0/s1
InChIKeyNATHXLWIUYYWRL-QHCPKHFHSA-N
MW402.50 g/mol
LogP4.20
Rot. Bonds6

About methyl 3-[[(1R)-5-(N,4-dimethylanilino)-2,3-dihydro-1H-isoindol-1-yl]methylamino]pyridine-4-carboxylate

methyl 3-[[(1R)-5-(N,4-dimethylanilino)-2,3-dihydro-1H-isoindol-1-yl]methylamino]pyridine-4-carboxylate (PubChem CID 166692794) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is methyl 3-[[(1R)-5-(N,4-dimethylanilino)-2,3-dihydro-1H-isoindol-1-yl]methylamino]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(1R)-5-(N,4-dimethylanilino)-2,3-dihydro-1H-isoindol-1-yl]methylamino]pyridine-4-carboxylate
PubChem CID166692794
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Namemethyl 3-[[(1R)-5-(N,4-dimethylanilino)-2,3-dihydro-1H-isoindol-1-yl]methylamino]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1NC[C@@H]1NCc2cc(N(C)c3ccc(C)cc3)ccc21
InChIInChI=1S/C24H26N4O2/c1-16-4-6-18(7-5-16)28(2)19-8-9-20-17(12-19)13-26-23(20)15-27-22-14-25-11-10-21(22)24(29)30-3/h4-12,14,23,26-27H,13,15H2,1-3H3/t23-/m0/s1
InChIKeyNATHXLWIUYYWRL-QHCPKHFHSA-N
XLogP4.20
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[(1R)-5-(N,4-dimethylanilino)-2,3-dihydro-1H-isoindol-1-yl]methylamino]pyridine-4-carboxylate with MolForge

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Related Compounds

3-[[(1R)-5-(4-cyclopropyl-N-methylanilino)-2,3-dihydro-1H-isoindol-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280387
3-[[(1S)-5-(4-cyclopropyl-N-methylanilino)-2,3-dihydro-1H-isoindol-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280394
3-[[(1R)-7-(N,4-dimethylanilino)-2,3,4,5-tetrahydro-1H-2-benzazepin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280143
6-(N,4-dimethylanilino)-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 130177054
3-[[6-[4-(dimethylamino)-N-methylanilino]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280199
3-[[6-(N-methyl-4-propan-2-ylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 130177048
3-[[6-(N-methyl-4-propylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280293
3-[[(1R)-6-(4-cyclobutyl-N-methylanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280249
3-[[(1R)-6-(N-methyl-4-propan-2-yloxyanilino)-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280442
3-[[6-[N-methyl-4-(2,2,2-trifluoroethoxy)anilino]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280287
3-[[(1S)-6-[N-methyl-4-(2,2,2-trifluoroethoxy)anilino]-1,2,3,4-tetrahydroisoquinolin-1-yl]methylamino]pyridine-4-carboxylic acid
CID 129280309
methyl 3-[[(1R)-6-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-N-methylanilino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
CID 144987184

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1R)-5-(N,4-dimethylanilino)-2,3-dihydro-1H-isoindol-1-yl]methylamino]pyridine-4-carboxylate?
The IUPAC name of methyl 3-[[(1R)-5-(N,4-dimethylanilino)-2,3-dihydro-1H-isoindol-1-yl]methylamino]pyridine-4-carboxylate (CID 166692794) is methyl 3-[[(1R)-5-(N,4-dimethylanilino)-2,3-dihydro-1H-isoindol-1-yl]methylamino]pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-[[(1R)-5-(N,4-dimethylanilino)-2,3-dihydro-1H-isoindol-1-yl]methylamino]pyridine-4-carboxylate?
The canonical SMILES for methyl 3-[[(1R)-5-(N,4-dimethylanilino)-2,3-dihydro-1H-isoindol-1-yl]methylamino]pyridine-4-carboxylate is COC(=O)c1ccncc1NC[C@@H]1NCc2cc(N(C)c3ccc(C)cc3)ccc21.
What is the InChIKey of methyl 3-[[(1R)-5-(N,4-dimethylanilino)-2,3-dihydro-1H-isoindol-1-yl]methylamino]pyridine-4-carboxylate?
The InChIKey is NATHXLWIUYYWRL-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-16-4-6-18(7-5-16)28(2)19-8-9-20-17(12-19)13-26-23(20)15-27-22-14-25-11-10-21(22)24(29)30-3/h4-12,14,23,26-27H,13,15H2,1-3H3/t23-/m0/s1.
What are the key properties of methyl 3-[[(1R)-5-(N,4-dimethylanilino)-2,3-dihydro-1H-isoindol-1-yl]methylamino]pyridine-4-carboxylate?
methyl 3-[[(1R)-5-(N,4-dimethylanilino)-2,3-dihydro-1H-isoindol-1-yl]methylamino]pyridine-4-carboxylate has a molecular weight of 402.50 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1R)-5-(N,4-dimethylanilino)-2,3-dihydro-1H-isoindol-1-yl]methylamino]pyridine-4-carboxylate is sourced from PubChem (CID 166692794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).