3-bromo-5-(bromomethyl)pyridine;3-bromo-5-(3-methylsulfonylpropoxymethyl)pyridine;(5-bromo-3-pyridinyl)methanol;3-methylsulfonylpropan-1-ol;6-[5-(3-methylsulfonylpropoxymethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

C60H81BBr4N10O14S3 — CID 159186159

About 3-bromo-5-(bromomethyl)pyridine;3-bromo-5-(3-methylsulfonylpropoxymethyl)pyridine;(5-bromo-3-pyridinyl)methanol;3-methylsulfonylpropan-1-ol;6-[5-(3-methylsulfonylpropoxymethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

3-bromo-5-(bromomethyl)pyridine;3-bromo-5-(3-methylsulfonylpropoxymethyl)pyridine;(5-bromo-3-pyridinyl)methanol;3-methylsulfonylpropan-1-ol;6-[5-(3-methylsulfonylpropoxymethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (PubChem CID 159186159) has the molecular formula C60H81BBr4N10O14S3 and a molecular weight of 1592.99 g/mol. Its IUPAC name is 3-bromo-5-(bromomethyl)pyridine;3-bromo-5-(3-methylsulfonylpropoxymethyl)pyridine;(5-bromo-3-pyridinyl)methanol;3-methylsulfonylpropan-1-ol;6-[5-(3-methylsulfonylpropoxymethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide.

Molecular Properties

• Compound Name: 3-bromo-5-(bromomethyl)pyridine;3-bromo-5-(3-methylsulfonylpropoxymethyl)pyridine;(5-bromo-3-pyridinyl)methanol;3-methylsulfonylpropan-1-ol;6-[5-(3-methylsulfonylpropoxymethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
• PubChem CID: 159186159
• Molecular Formula: C60H81BBr4N10O14S3
• Molecular Weight: 1592.99 g/mol
• Exact Mass: 1588.19
• IUPAC Name: 3-bromo-5-(bromomethyl)pyridine;3-bromo-5-(3-methylsulfonylpropoxymethyl)pyridine;(5-bromo-3-pyridinyl)methanol;3-methylsulfonylpropan-1-ol;6-[5-(3-methylsulfonylpropoxymethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
• SMILES: BrCc1cncc(Br)c1.CC1(C)OB(c2cnc3c(c2)CCCN3C(N)=O)OC1(C)C.CS(=O)(=O)CCCO.CS(=O)(=O)CCCOCc1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1.CS(=O)(=O)CCCOCc1cncc(Br)c1.OCc1cncc(Br)c1
• InChI: InChI=1S/C19H24N4O4S.C15H22BN3O3.C10H14BrNO3S.C6H5Br2N.C6H6BrNO.C4H10O3S/c1-28(25,26)7-3-6-27-13-14-8-16(11-21-10-14)17-9-15-4-2-5-23(19(20)24)18(15)22-12-17;1-14(2)15(3,4)22-16(21-14)11-8-10-6-5-7-19(13(17)20)12(10)18-9-11;1-16(13,14)4-2-3-15-8-9-5-10(11)7-12-6-9;7-2-5-1-6(8)4-9-3-5;7-6-1-5(4-9)2-8-3-6;1-8(6,7)4-2-3-5/h8-12H,2-7,13H2,1H3,(H2,20,24);8-9H,5-7H2,1-4H3,(H2,17,20);5-7H,2-4,8H2,1H3;1,3-4H,2H2;1-3,9H,4H2;5H,2-4H2,1H3
• InChIKey: KNMZMWUQRAKZFW-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 349.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1592.99
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(bromomethyl)pyridine;3-bromo-5-(3-methylsulfonylpropoxymethyl)pyridine;(5-bromo-3-pyridinyl)methanol;3-methylsulfonylpropan-1-ol;6-[5-(3-methylsulfonylpropoxymethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

The IUPAC name of 3-bromo-5-(bromomethyl)pyridine;3-bromo-5-(3-methylsulfonylpropoxymethyl)pyridine;(5-bromo-3-pyridinyl)methanol;3-methylsulfonylpropan-1-ol;6-[5-(3-methylsulfonylpropoxymethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (CID 159186159) is 3-bromo-5-(bromomethyl)pyridine;3-bromo-5-(3-methylsulfonylpropoxymethyl)pyridine;(5-bromo-3-pyridinyl)methanol;3-methylsulfonylpropan-1-ol;6-[5-(3-methylsulfonylpropoxymethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide.

What is the SMILES notation for 3-bromo-5-(bromomethyl)pyridine;3-bromo-5-(3-methylsulfonylpropoxymethyl)pyridine;(5-bromo-3-pyridinyl)methanol;3-methylsulfonylpropan-1-ol;6-[5-(3-methylsulfonylpropoxymethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

The canonical SMILES for 3-bromo-5-(bromomethyl)pyridine;3-bromo-5-(3-methylsulfonylpropoxymethyl)pyridine;(5-bromo-3-pyridinyl)methanol;3-methylsulfonylpropan-1-ol;6-[5-(3-methylsulfonylpropoxymethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is BrCc1cncc(Br)c1.CC1(C)OB(c2cnc3c(c2)CCCN3C(N)=O)OC1(C)C.CS(=O)(=O)CCCO.CS(=O)(=O)CCCOCc1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1.CS(=O)(=O)CCCOCc1cncc(Br)c1.OCc1cncc(Br)c1.

What is the InChIKey of 3-bromo-5-(bromomethyl)pyridine;3-bromo-5-(3-methylsulfonylpropoxymethyl)pyridine;(5-bromo-3-pyridinyl)methanol;3-methylsulfonylpropan-1-ol;6-[5-(3-methylsulfonylpropoxymethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

The InChIKey is KNMZMWUQRAKZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4S.C15H22BN3O3.C10H14BrNO3S.C6H5Br2N.C6H6BrNO.C4H10O3S/c1-28(25,26)7-3-6-27-13-14-8-16(11-21-10-14)17-9-15-4-2-5-23(19(20)24)18(15)22-12-17;1-14(2)15(3,4)22-16(21-14)11-8-10-6-5-7-19(13(17)20)12(10)18-9-11;1-16(13,14)4-2-3-15-8-9-5-10(11)7-12-6-9;7-2-5-1-6(8)4-9-3-5;7-6-1-5(4-9)2-8-3-6;1-8(6,7)4-2-3-5/h8-12H,2-7,13H2,1H3,(H2,20,24);8-9H,5-7H2,1-4H3,(H2,17,20);5-7H,2-4,8H2,1H3;1,3-4H,2H2;1-3,9H,4H2;5H,2-4H2,1H3.

What are the key properties of 3-bromo-5-(bromomethyl)pyridine;3-bromo-5-(3-methylsulfonylpropoxymethyl)pyridine;(5-bromo-3-pyridinyl)methanol;3-methylsulfonylpropan-1-ol;6-[5-(3-methylsulfonylpropoxymethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

3-bromo-5-(bromomethyl)pyridine;3-bromo-5-(3-methylsulfonylpropoxymethyl)pyridine;(5-bromo-3-pyridinyl)methanol;3-methylsulfonylpropan-1-ol;6-[5-(3-methylsulfonylpropoxymethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide has a molecular weight of 1592.99 g/mol, XLogP of 8.42, 19 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-(bromomethyl)pyridine;3-bromo-5-(3-methylsulfonylpropoxymethyl)pyridine;(5-bromo-3-pyridinyl)methanol;3-methylsulfonylpropan-1-ol;6-[5-(3-methylsulfonylpropoxymethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is sourced from PubChem (CID 159186159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).