tert-butyl 4-[3-amino-3-(5-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[(R)-tert-butylsulfinyl]amino]-3-(5-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate;tert-butyl 4-(5-methylpyridine-2-carbonyl)piperazine-1-carboxylate;tert-butyl 4-[3-(5-methyl-2-pyridinyl)-3-oxopropyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-methylpyridine-2-carboxylic acid

C90H143N17O15S — CID 159119254

IUPACtert-butyl 4-[3-amino-3-(5-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[(R)-tert-butylsulfinyl]amino]-3-(5-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate;tert-butyl 4-(5-methylpyridine-2-carbonyl)piperazine-1-carboxylate;tert-butyl 4-[3-(5-methyl-2-pyridinyl)-3-oxopropyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-methylpyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCNCC1.Cc1ccc(C(=O)CCN2CCN(C(=O)OC(C)(C)C)CC2)nc1.Cc1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nc1.Cc1ccc(C(=O)O)nc1.Cc1ccc(C(CCN2CCN(C(=O)OC(C)(C)C)CC2)N[S@](=O)C(C)(C)C)nc1.Cc1ccc(C(N)CCN2CCN(C(=O)OC(C)(C)C)CC2)nc1
InChIInChI=1S/C22H38N4O3S.C18H30N4O2.C18H27N3O3.C16H23N3O3.C9H18N2O2.C7H7NO2/c1-17-8-9-18(23-16-17)19(24-30(28)22(5,6)7)10-11-25-12-14-26(15-13-25)20(27)29-21(2,3)4;1-14-5-6-16(20-13-14)15(19)7-8-21-9-11-22(12-10-21)17(23)24-18(2,3)4;1-14-5-6-15(19-13-14)16(22)7-8-20-9-11-21(12-10-20)17(23)24-18(2,3)4;1-12-5-6-13(17-11-12)14(20)18-7-9-19(10-8-18)15(21)22-16(2,3)4;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-5-2-3-6(7(9)10)8-4-5/h8-9,16,19,24H,10-15H2,1-7H3;5-6,13,15H,7-12,19H2,1-4H3;5-6,13H,7-12H2,1-4H3;5-6,11H,7-10H2,1-4H3;10H,4-7H2,1-3H3;2-4H,1H3,(H,9,10)/t19?,30-;;;;;/m1...../s1
InChIKeyKFMAZSHUBPWOGN-HLJXGRDISA-N
MW1735.30 g/mol
LogP12.27
Rot. Bonds16

About tert-butyl 4-[3-amino-3-(5-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[(R)-tert-butylsulfinyl]amino]-3-(5-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate;tert-butyl 4-(5-methylpyridine-2-carbonyl)piperazine-1-carboxylate;tert-butyl 4-[3-(5-methyl-2-pyridinyl)-3-oxopropyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-methylpyridine-2-carboxylic acid

tert-butyl 4-[3-amino-3-(5-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[(R)-tert-butylsulfinyl]amino]-3-(5-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate;tert-butyl 4-(5-methylpyridine-2-carbonyl)piperazine-1-carboxylate;tert-butyl 4-[3-(5-methyl-2-pyridinyl)-3-oxopropyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-methylpyridine-2-carboxylic acid (PubChem CID 159119254) has the molecular formula C90H143N17O15S and a molecular weight of 1735.30 g/mol. Its IUPAC name is tert-butyl 4-[3-amino-3-(5-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[(R)-tert-butylsulfinyl]amino]-3-(5-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate;tert-butyl 4-(5-methylpyridine-2-carbonyl)piperazine-1-carboxylate;tert-butyl 4-[3-(5-methyl-2-pyridinyl)-3-oxopropyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 4-[3-amino-3-(5-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[(R)-tert-butylsulfinyl]amino]-3-(5-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate;tert-butyl 4-(5-methylpyridine-2-carbonyl)piperazine-1-carboxylate;tert-butyl 4-[3-(5-methyl-2-pyridinyl)-3-oxopropyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-methylpyridine-2-carboxylic acid
PubChem CID159119254
Molecular FormulaC90H143N17O15S
Molecular Weight1735.30 g/mol
Exact Mass1734.07
IUPAC Nametert-butyl 4-[3-amino-3-(5-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[(R)-tert-butylsulfinyl]amino]-3-(5-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate;tert-butyl 4-(5-methylpyridine-2-carbonyl)piperazine-1-carboxylate;tert-butyl 4-[3-(5-methyl-2-pyridinyl)-3-oxopropyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-methylpyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCNCC1.Cc1ccc(C(=O)CCN2CCN(C(=O)OC(C)(C)C)CC2)nc1.Cc1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nc1.Cc1ccc(C(=O)O)nc1.Cc1ccc(C(CCN2CCN(C(=O)OC(C)(C)C)CC2)N[S@](=O)C(C)(C)C)nc1.Cc1ccc(C(N)CCN2CCN(C(=O)OC(C)(C)C)CC2)nc1
InChIInChI=1S/C22H38N4O3S.C18H30N4O2.C18H27N3O3.C16H23N3O3.C9H18N2O2.C7H7NO2/c1-17-8-9-18(23-16-17)19(24-30(28)22(5,6)7)10-11-25-12-14-26(15-13-25)20(27)29-21(2,3)4;1-14-5-6-16(20-13-14)15(19)7-8-21-9-11-22(12-10-21)17(23)24-18(2,3)4;1-14-5-6-15(19-13-14)16(22)7-8-20-9-11-21(12-10-20)17(23)24-18(2,3)4;1-12-5-6-13(17-11-12)14(20)18-7-9-19(10-8-18)15(21)22-16(2,3)4;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-5-2-3-6(7(9)10)8-4-5/h8-9,16,19,24H,10-15H2,1-7H3;5-6,13,15H,7-12,19H2,1-4H3;5-6,13H,7-12H2,1-4H3;5-6,11H,7-10H2,1-4H3;10H,4-7H2,1-3H3;2-4H,1H3,(H,9,10)/t19?,30-;;;;;/m1...../s1
InChIKeyKFMAZSHUBPWOGN-HLJXGRDISA-N
XLogP12.27
TPSA363.70 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001735.30
LogP ≤ 512.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 4-[3-amino-3-(5-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[(R)-tert-butylsulfinyl]amino]-3-(5-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate;tert-butyl 4-(5-methylpyridine-2-carbonyl)piperazine-1-carboxylate;tert-butyl 4-[3-(5-methyl-2-pyridinyl)-3-oxopropyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-methylpyridine-2-carboxylic acid with MolForge

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Related Compounds

methane;[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine;N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-pyrazin-2-ylpyridine-2-carboxamide;5-pyrazin-2-ylpyridine-2-carboxylic acid
CID 159323720
Tris(4-(6-amino-3-pyridinyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium
CID 139213301
Tris(4-(6-amino-3-pyridinyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);europium
CID 139213316
Tris(4-(6-amino-3-pyridinyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);terbium
CID 139213331
Tris(4-(6-amino-3-pyridinyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);dysprosium
CID 139213346
6-[[[2-[Bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyridine-3-carboxylic acid;2-[[2-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl-(carboxymethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetate;tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[[5-[2-[bis(pyridin-2-ylmethyl)amino]ethylcarbamoyl]-2-pyridinyl]methyl]amino]acetate;methane
CID 157080560
1-[5-(aminomethyl)-2-pyridinyl]-3-methylbutan-1-ol;1-[5-(aminomethyl)-2-pyridinyl]-3-methylbutan-1-one;1-[5-(azidomethyl)-2-pyridinyl]-3-methylbutan-1-one;tert-butyl N-[[6-(1-hydroxy-3-methylbutyl)-3-pyridinyl]methyl]carbamate;tert-butyl N-[[6-(3-methylbutanoyl)-3-pyridinyl]methyl]carbamate;1-[5-(hydroxymethyl)-2-pyridinyl]-3-methylbutan-1-one;hydrochloride
CID 157327069
6-[[Bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid;tert-butyl 4-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 157373503
(R)-2-methyl-N-[1-(5-methyl-2-pyridinyl)-3-piperidin-1-ylpropyl]propane-2-sulfinamide;5-methylpyridine-2-carboxylic acid;(5-methyl-2-pyridinyl)-piperidin-1-ylmethanone;1-(5-methyl-2-pyridinyl)-3-piperidin-1-ylpropan-1-amine;1-(5-methyl-2-pyridinyl)-3-piperidin-1-ylpropan-1-one
CID 157442062
tert-butyl 4-[(4-methoxycarbonylphenyl)methylamino]piperidine-1-carboxylate;tert-butyl 4-[(4-methoxycarbonylphenyl)methyl-(5-pentylpyridine-2-carbonyl)amino]piperidine-1-carboxylate;N-[[4-[(2,6-difluorophenyl)methylcarbamoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide;4-[[[1-(3-methylbutyl)piperidin-4-yl]-(5-pentylpyridine-2-carbonyl)amino]methyl]benzoic acid;methyl 4-[[[1-(3-methylbutyl)piperidin-4-yl]-(5-pentylpyridine-2-carbonyl)amino]methyl]benzoate;methyl 4-[[(5-pentylpyridine-2-carbonyl)-piperidin-4-ylamino]methyl]benzoate;5-pentylpyridine-2-carboxylic acid
CID 157580367
N-(2-aminoethyl)-4-methylpyridine-2-carboxamide;N-(6-aminohexyl)-4-methylpyridine-2-carboxamide;N-[2-(dimethylamino)ethyl]-4-methylpyridine-2-carboxamide;N,4-dimethylpyridine-2-carboxamide;N-(2-methoxyethyl)-4-methylpyridine-2-carboxamide;4-methyl-N-[2-(methylamino)ethyl]pyridine-2-carboxamide;2-[(4-methylpyridine-2-carbonyl)amino]acetic acid;4-methylpyridine-2-carboxamide;4-methylpyridine-2-carboxylic acid
CID 157625500
(3-methoxyazetidin-1-yl)-(5-methyl-2-pyridinyl)methanone;3-(3-methoxyazetidin-1-yl)-1-(5-methyl-2-pyridinyl)propan-1-amine;3-(3-methoxyazetidin-1-yl)-1-(5-methyl-2-pyridinyl)propan-1-one;(R)-N-[3-(3-methoxyazetidin-1-yl)-1-(5-methyl-2-pyridinyl)propyl]-2-methylpropane-2-sulfinamide;5-methylpyridine-2-carboxylic acid
CID 157791681

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-amino-3-(5-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[(R)-tert-butylsulfinyl]amino]-3-(5-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate;tert-butyl 4-(5-methylpyridine-2-carbonyl)piperazine-1-carboxylate;tert-butyl 4-[3-(5-methyl-2-pyridinyl)-3-oxopropyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-methylpyridine-2-carboxylic acid?
The IUPAC name of tert-butyl 4-[3-amino-3-(5-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[(R)-tert-butylsulfinyl]amino]-3-(5-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate;tert-butyl 4-(5-methylpyridine-2-carbonyl)piperazine-1-carboxylate;tert-butyl 4-[3-(5-methyl-2-pyridinyl)-3-oxopropyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-methylpyridine-2-carboxylic acid (CID 159119254) is tert-butyl 4-[3-amino-3-(5-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[(R)-tert-butylsulfinyl]amino]-3-(5-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate;tert-butyl 4-(5-methylpyridine-2-carbonyl)piperazine-1-carboxylate;tert-butyl 4-[3-(5-methyl-2-pyridinyl)-3-oxopropyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-methylpyridine-2-carboxylic acid.
What is the SMILES notation for tert-butyl 4-[3-amino-3-(5-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[(R)-tert-butylsulfinyl]amino]-3-(5-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate;tert-butyl 4-(5-methylpyridine-2-carbonyl)piperazine-1-carboxylate;tert-butyl 4-[3-(5-methyl-2-pyridinyl)-3-oxopropyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-methylpyridine-2-carboxylic acid?
The canonical SMILES for tert-butyl 4-[3-amino-3-(5-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[(R)-tert-butylsulfinyl]amino]-3-(5-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate;tert-butyl 4-(5-methylpyridine-2-carbonyl)piperazine-1-carboxylate;tert-butyl 4-[3-(5-methyl-2-pyridinyl)-3-oxopropyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-methylpyridine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCNCC1.Cc1ccc(C(=O)CCN2CCN(C(=O)OC(C)(C)C)CC2)nc1.Cc1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nc1.Cc1ccc(C(=O)O)nc1.Cc1ccc(C(CCN2CCN(C(=O)OC(C)(C)C)CC2)N[S@](=O)C(C)(C)C)nc1.Cc1ccc(C(N)CCN2CCN(C(=O)OC(C)(C)C)CC2)nc1.
What is the InChIKey of tert-butyl 4-[3-amino-3-(5-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[(R)-tert-butylsulfinyl]amino]-3-(5-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate;tert-butyl 4-(5-methylpyridine-2-carbonyl)piperazine-1-carboxylate;tert-butyl 4-[3-(5-methyl-2-pyridinyl)-3-oxopropyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-methylpyridine-2-carboxylic acid?
The InChIKey is KFMAZSHUBPWOGN-HLJXGRDISA-N. The full InChI is InChI=1S/C22H38N4O3S.C18H30N4O2.C18H27N3O3.C16H23N3O3.C9H18N2O2.C7H7NO2/c1-17-8-9-18(23-16-17)19(24-30(28)22(5,6)7)10-11-25-12-14-26(15-13-25)20(27)29-21(2,3)4;1-14-5-6-16(20-13-14)15(19)7-8-21-9-11-22(12-10-21)17(23)24-18(2,3)4;1-14-5-6-15(19-13-14)16(22)7-8-20-9-11-21(12-10-20)17(23)24-18(2,3)4;1-12-5-6-13(17-11-12)14(20)18-7-9-19(10-8-18)15(21)22-16(2,3)4;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-5-2-3-6(7(9)10)8-4-5/h8-9,16,19,24H,10-15H2,1-7H3;5-6,13,15H,7-12,19H2,1-4H3;5-6,13H,7-12H2,1-4H3;5-6,11H,7-10H2,1-4H3;10H,4-7H2,1-3H3;2-4H,1H3,(H,9,10)/t19?,30-;;;;;/m1...../s1.
What are the key properties of tert-butyl 4-[3-amino-3-(5-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[(R)-tert-butylsulfinyl]amino]-3-(5-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate;tert-butyl 4-(5-methylpyridine-2-carbonyl)piperazine-1-carboxylate;tert-butyl 4-[3-(5-methyl-2-pyridinyl)-3-oxopropyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-methylpyridine-2-carboxylic acid?
tert-butyl 4-[3-amino-3-(5-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[(R)-tert-butylsulfinyl]amino]-3-(5-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate;tert-butyl 4-(5-methylpyridine-2-carbonyl)piperazine-1-carboxylate;tert-butyl 4-[3-(5-methyl-2-pyridinyl)-3-oxopropyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-methylpyridine-2-carboxylic acid has a molecular weight of 1735.30 g/mol, XLogP of 12.27, 16 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-amino-3-(5-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[(R)-tert-butylsulfinyl]amino]-3-(5-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate;tert-butyl 4-(5-methylpyridine-2-carbonyl)piperazine-1-carboxylate;tert-butyl 4-[3-(5-methyl-2-pyridinyl)-3-oxopropyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;5-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 159119254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).