tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(4-hydroxy-1-methylpiperidin-4-yl)-2-pyridinyl]carbamate;hydron;5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridin-2-amine;1-methylpiperidin-4-one;5-(1-methylpiperidin-4-yl)pyridin-2-amine;molecular hydrogen

C54H84BrN12O6+ — CID 167687936

IUPACtert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(4-hydroxy-1-methylpiperidin-4-yl)-2-pyridinyl]carbamate;hydron;5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridin-2-amine;1-methylpiperidin-4-one;5-(1-methylpiperidin-4-yl)pyridin-2-amine;molecular hydrogen
SMILESCC(C)(C)OC(=O)Nc1ccc(Br)cn1.CN1CC=C(c2ccc(N)nc2)CC1.CN1CCC(=O)CC1.CN1CCC(O)(c2ccc(NC(=O)OC(C)(C)C)nc2)CC1.CN1CCC(c2ccc(N)nc2)CC1.[H+].[H][H]
InChIInChI=1S/C16H25N3O3.C11H17N3.C11H15N3.C10H13BrN2O2.C6H11NO.H2/c1-15(2,3)22-14(20)18-13-6-5-12(11-17-13)16(21)7-9-19(4)10-8-16;2*1-14-6-4-9(5-7-14)10-2-3-11(12)13-8-10;1-10(2,3)15-9(14)13-8-5-4-7(11)6-12-8;1-7-4-2-6(8)3-5-7;/h5-6,11,21H,7-10H2,1-4H3,(H,17,18,20);2-3,8-9H,4-7H2,1H3,(H2,12,13);2-4,8H,5-7H2,1H3,(H2,12,13);4-6H,1-3H3,(H,12,13,14);2-5H2,1H3;1H/p+1
InChIKeyWMKGXTKWUCYUJM-UHFFFAOYSA-O
MW1077.25 g/mol
LogP9.03
Rot. Bonds5

About tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(4-hydroxy-1-methylpiperidin-4-yl)-2-pyridinyl]carbamate;hydron;5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridin-2-amine;1-methylpiperidin-4-one;5-(1-methylpiperidin-4-yl)pyridin-2-amine;molecular hydrogen

tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(4-hydroxy-1-methylpiperidin-4-yl)-2-pyridinyl]carbamate;hydron;5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridin-2-amine;1-methylpiperidin-4-one;5-(1-methylpiperidin-4-yl)pyridin-2-amine;molecular hydrogen (PubChem CID 167687936) has the molecular formula C54H84BrN12O6+ and a molecular weight of 1077.25 g/mol. Its IUPAC name is tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(4-hydroxy-1-methylpiperidin-4-yl)-2-pyridinyl]carbamate;hydron;5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridin-2-amine;1-methylpiperidin-4-one;5-(1-methylpiperidin-4-yl)pyridin-2-amine;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(4-hydroxy-1-methylpiperidin-4-yl)-2-pyridinyl]carbamate;hydron;5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridin-2-amine;1-methylpiperidin-4-one;5-(1-methylpiperidin-4-yl)pyridin-2-amine;molecular hydrogen
PubChem CID167687936
Molecular FormulaC54H84BrN12O6+
Molecular Weight1077.25 g/mol
Exact Mass1075.58
IUPAC Nametert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(4-hydroxy-1-methylpiperidin-4-yl)-2-pyridinyl]carbamate;hydron;5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridin-2-amine;1-methylpiperidin-4-one;5-(1-methylpiperidin-4-yl)pyridin-2-amine;molecular hydrogen
SMILESCC(C)(C)OC(=O)Nc1ccc(Br)cn1.CN1CC=C(c2ccc(N)nc2)CC1.CN1CCC(=O)CC1.CN1CCC(O)(c2ccc(NC(=O)OC(C)(C)C)nc2)CC1.CN1CCC(c2ccc(N)nc2)CC1.[H+].[H][H]
InChIInChI=1S/C16H25N3O3.C11H17N3.C11H15N3.C10H13BrN2O2.C6H11NO.H2/c1-15(2,3)22-14(20)18-13-6-5-12(11-17-13)16(21)7-9-19(4)10-8-16;2*1-14-6-4-9(5-7-14)10-2-3-11(12)13-8-10;1-10(2,3)15-9(14)13-8-5-4-7(11)6-12-8;1-7-4-2-6(8)3-5-7;/h5-6,11,21H,7-10H2,1-4H3,(H,17,18,20);2-3,8-9H,4-7H2,1H3,(H2,12,13);2-4,8H,5-7H2,1H3,(H2,12,13);4-6H,1-3H3,(H,12,13,14);2-5H2,1H3;1H/p+1
InChIKeyWMKGXTKWUCYUJM-UHFFFAOYSA-O
XLogP9.03
TPSA230.52 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds5
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.25
LogP ≤ 59.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(4-hydroxy-1-methylpiperidin-4-yl)-2-pyridinyl]carbamate;hydron;5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridin-2-amine;1-methylpiperidin-4-one;5-(1-methylpiperidin-4-yl)pyridin-2-amine;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(4-hydroxy-1-methylpiperidin-4-yl)-2-pyridinyl]carbamate;hydron;5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridin-2-amine;1-methylpiperidin-4-one;5-(1-methylpiperidin-4-yl)pyridin-2-amine;molecular hydrogen?
The IUPAC name of tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(4-hydroxy-1-methylpiperidin-4-yl)-2-pyridinyl]carbamate;hydron;5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridin-2-amine;1-methylpiperidin-4-one;5-(1-methylpiperidin-4-yl)pyridin-2-amine;molecular hydrogen (CID 167687936) is tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(4-hydroxy-1-methylpiperidin-4-yl)-2-pyridinyl]carbamate;hydron;5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridin-2-amine;1-methylpiperidin-4-one;5-(1-methylpiperidin-4-yl)pyridin-2-amine;molecular hydrogen.
What is the SMILES notation for tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(4-hydroxy-1-methylpiperidin-4-yl)-2-pyridinyl]carbamate;hydron;5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridin-2-amine;1-methylpiperidin-4-one;5-(1-methylpiperidin-4-yl)pyridin-2-amine;molecular hydrogen?
The canonical SMILES for tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(4-hydroxy-1-methylpiperidin-4-yl)-2-pyridinyl]carbamate;hydron;5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridin-2-amine;1-methylpiperidin-4-one;5-(1-methylpiperidin-4-yl)pyridin-2-amine;molecular hydrogen is CC(C)(C)OC(=O)Nc1ccc(Br)cn1.CN1CC=C(c2ccc(N)nc2)CC1.CN1CCC(=O)CC1.CN1CCC(O)(c2ccc(NC(=O)OC(C)(C)C)nc2)CC1.CN1CCC(c2ccc(N)nc2)CC1.[H+].[H][H].
What is the InChIKey of tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(4-hydroxy-1-methylpiperidin-4-yl)-2-pyridinyl]carbamate;hydron;5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridin-2-amine;1-methylpiperidin-4-one;5-(1-methylpiperidin-4-yl)pyridin-2-amine;molecular hydrogen?
The InChIKey is WMKGXTKWUCYUJM-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H25N3O3.C11H17N3.C11H15N3.C10H13BrN2O2.C6H11NO.H2/c1-15(2,3)22-14(20)18-13-6-5-12(11-17-13)16(21)7-9-19(4)10-8-16;2*1-14-6-4-9(5-7-14)10-2-3-11(12)13-8-10;1-10(2,3)15-9(14)13-8-5-4-7(11)6-12-8;1-7-4-2-6(8)3-5-7;/h5-6,11,21H,7-10H2,1-4H3,(H,17,18,20);2-3,8-9H,4-7H2,1H3,(H2,12,13);2-4,8H,5-7H2,1H3,(H2,12,13);4-6H,1-3H3,(H,12,13,14);2-5H2,1H3;1H/p+1.
What are the key properties of tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(4-hydroxy-1-methylpiperidin-4-yl)-2-pyridinyl]carbamate;hydron;5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridin-2-amine;1-methylpiperidin-4-one;5-(1-methylpiperidin-4-yl)pyridin-2-amine;molecular hydrogen?
tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(4-hydroxy-1-methylpiperidin-4-yl)-2-pyridinyl]carbamate;hydron;5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridin-2-amine;1-methylpiperidin-4-one;5-(1-methylpiperidin-4-yl)pyridin-2-amine;molecular hydrogen has a molecular weight of 1077.25 g/mol, XLogP of 9.03, 5 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl N-[5-(4-hydroxy-1-methylpiperidin-4-yl)-2-pyridinyl]carbamate;hydron;5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridin-2-amine;1-methylpiperidin-4-one;5-(1-methylpiperidin-4-yl)pyridin-2-amine;molecular hydrogen is sourced from PubChem (CID 167687936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).