methyl 3-[[(1R)-6-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-N-methylanilino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate

C31H41N3O3S — CID 144987184

IUPACmethyl 3-[[(1R)-6-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-N-methylanilino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1NC[C@@H]1CCCc2cc(N(C)c3ccc(OS(C)(C)C(C)(C)C)cc3)ccc21
InChIInChI=1S/C31H41N3O3S/c1-31(2,3)38(6,7)37-26-14-11-24(12-15-26)34(4)25-13-16-27-22(19-25)9-8-10-23(27)20-33-29-21-32-18-17-28(29)30(35)36-5/h11-19,21,23,33H,8-10,20H2,1-7H3/t23-/m0/s1
InChIKeyPRZHFXVJJDCMDD-QHCPKHFHSA-N
MW535.75 g/mol
LogP7.32
Rot. Bonds8

About methyl 3-[[(1R)-6-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-N-methylanilino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate

methyl 3-[[(1R)-6-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-N-methylanilino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate (PubChem CID 144987184) has the molecular formula C31H41N3O3S and a molecular weight of 535.75 g/mol. Its IUPAC name is methyl 3-[[(1R)-6-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-N-methylanilino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(1R)-6-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-N-methylanilino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
PubChem CID144987184
Molecular FormulaC31H41N3O3S
Molecular Weight535.75 g/mol
Exact Mass535.29
IUPAC Namemethyl 3-[[(1R)-6-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-N-methylanilino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
SMILESCOC(=O)c1ccncc1NC[C@@H]1CCCc2cc(N(C)c3ccc(OS(C)(C)C(C)(C)C)cc3)ccc21
InChIInChI=1S/C31H41N3O3S/c1-31(2,3)38(6,7)37-26-14-11-24(12-15-26)34(4)25-13-16-27-22(19-25)9-8-10-23(27)20-33-29-21-32-18-17-28(29)30(35)36-5/h11-19,21,23,33H,8-10,20H2,1-7H3/t23-/m0/s1
InChIKeyPRZHFXVJJDCMDD-QHCPKHFHSA-N
XLogP7.32
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.75
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[(1R)-6-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-N-methylanilino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate with MolForge

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Related Compounds

methyl 3-[[(1R)-6-(N-methyl-4-morpholin-4-ylanilino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
CID 118598202
methyl 3-[[(1R)-6-[methyl(pyridin-2-yl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
CID 118597715
methyl 3-[[(1R)-6-[methyl-(2-methyl-1,3-thiazol-4-yl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
CID 118598021
3-[[(1R)-6-[(6-methoxy-3-pyridinyl)-methylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid
CID 118597921
3-[[(1R)-6-(dimethylamino)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid
CID 118606594
methyl 3-[[(1S)-6-(2-methylphenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
CID 118598098
3-[[(1R)-6-[(6-methoxy-2-pyridinyl)-methylamino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid
CID 118597908
3-[[(1R)-5-(N-methylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid
CID 118597580
3-[[(1R)-5-(4-cyclopropyloxy-N-methylanilino)-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid
CID 118606508
3-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]pyridine-4-carboxylic acid
CID 77107324
methyl 3-[[(1R)-6-(2-chlorophenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate
CID 118597825
methyl 3-[(5-bromo-2,3-dihydro-1H-inden-1-yl)methylamino]pyridine-4-carboxylate
CID 118597606

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1R)-6-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-N-methylanilino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate?
The IUPAC name of 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) is methyl 3-[[(1R)-6-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-N-methylanilino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-[[(1R)-6-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-N-methylanilino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate?
The canonical SMILES for methyl 3-[[(1R)-6-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-N-methylanilino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate is COC(=O)c1ccncc1NC[C@@H]1CCCc2cc(N(C)c3ccc(OS(C)(C)C(C)(C)C)cc3)ccc21.
What is the InChIKey of methyl 3-[[(1R)-6-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-N-methylanilino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate?
The InChIKey is PRZHFXVJJDCMDD-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H41N3O3S/c1-31(2,3)38(6,7)37-26-14-11-24(12-15-26)34(4)25-13-16-27-22(19-25)9-8-10-23(27)20-33-29-21-32-18-17-28(29)30(35)36-5/h11-19,21,23,33H,8-10,20H2,1-7H3/t23-/m0/s1.
What are the key properties of methyl 3-[[(1R)-6-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-N-methylanilino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate?
methyl 3-[[(1R)-6-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-N-methylanilino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate has a molecular weight of 535.75 g/mol, XLogP of 7.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1R)-6-[4-[tert-butyl(dimethyl)-λ4-sulfanyl]oxy-N-methylanilino]-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylate is sourced from PubChem (CID 144987184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).