acetonitrile;2-(3-bromophenyl)propan-2-ol;N-[2-(5-bromo-3-pyridinyl)propan-2-yl]acetamide;6-[5-(2-methyl-4-oxopentan-2-yl)-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

C56H73BBr2N10O7 — CID 158080600

About acetonitrile;2-(3-bromophenyl)propan-2-ol;N-[2-(5-bromo-3-pyridinyl)propan-2-yl]acetamide;6-[5-(2-methyl-4-oxopentan-2-yl)-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

acetonitrile;2-(3-bromophenyl)propan-2-ol;N-[2-(5-bromo-3-pyridinyl)propan-2-yl]acetamide;6-[5-(2-methyl-4-oxopentan-2-yl)-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 158080600) has the molecular formula C56H73BBr2N10O7 and a molecular weight of 1168.88 g/mol. Its IUPAC name is acetonitrile;2-(3-bromophenyl)propan-2-ol;N-[2-(5-bromo-3-pyridinyl)propan-2-yl]acetamide;6-[5-(2-methyl-4-oxopentan-2-yl)-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: acetonitrile;2-(3-bromophenyl)propan-2-ol;N-[2-(5-bromo-3-pyridinyl)propan-2-yl]acetamide;6-[5-(2-methyl-4-oxopentan-2-yl)-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: 158080600
• Molecular Formula: C56H73BBr2N10O7
• Molecular Weight: 1168.88 g/mol
• Exact Mass: 1166.41
• IUPAC Name: acetonitrile;2-(3-bromophenyl)propan-2-ol;N-[2-(5-bromo-3-pyridinyl)propan-2-yl]acetamide;6-[5-(2-methyl-4-oxopentan-2-yl)-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: CC#N.CC(=O)CC(C)(C)c1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1.CC(=O)NC(C)(C)c1cncc(Br)c1.CC(C)(O)c1cccc(Br)c1.CC1(C)OB(c2cnc3c(c2)CCCN3C(N)=O)OC1(C)C
• InChI: InChI=1S/C20H24N4O2.C15H22BN3O3.C10H13BrN2O.C9H11BrO.C2H3N/c1-13(25)9-20(2,3)17-8-16(10-22-12-17)15-7-14-5-4-6-24(19(21)26)18(14)23-11-15;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;1-7(14)13-10(2,3)8-4-9(11)6-12-5-8;1-9(2,11)7-4-3-5-8(10)6-7;1-2-3/h7-8,10-12H,4-6,9H2,1-3H3,(H2,21,26);8-9H,5-7H2,1-4H3,(H2,17,20);4-6H,1-3H3,(H,13,14);3-6,11H,1-2H3;1H3
• InChIKey: FMXFWVHQHZCNII-UHFFFAOYSA-N
• XLogP: 9.87
• TPSA: 252.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1168.88
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-(3-bromophenyl)propan-2-ol;N-[2-(5-bromo-3-pyridinyl)propan-2-yl]acetamide;6-[5-(2-methyl-4-oxopentan-2-yl)-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 acetonitrile;2-(3-bromophenyl)propan-2-ol;N-[2-(5-bromo-3-pyridinyl)propan-2-yl]acetamide;6-[5-(2-methyl-4-oxopentan-2-yl)-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 158080600) is acetonitrile;2-(3-bromophenyl)propan-2-ol;N-[2-(5-bromo-3-pyridinyl)propan-2-yl]acetamide;6-[5-(2-methyl-4-oxopentan-2-yl)-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 acetonitrile;2-(3-bromophenyl)propan-2-ol;N-[2-(5-bromo-3-pyridinyl)propan-2-yl]acetamide;6-[5-(2-methyl-4-oxopentan-2-yl)-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 acetonitrile;2-(3-bromophenyl)propan-2-ol;N-[2-(5-bromo-3-pyridinyl)propan-2-yl]acetamide;6-[5-(2-methyl-4-oxopentan-2-yl)-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 CC#N.CC(=O)CC(C)(C)c1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1.CC(=O)NC(C)(C)c1cncc(Br)c1.CC(C)(O)c1cccc(Br)c1.CC1(C)OB(c2cnc3c(c2)CCCN3C(N)=O)OC1(C)C.

What is the InChIKey of acetonitrile;2-(3-bromophenyl)propan-2-ol;N-[2-(5-bromo-3-pyridinyl)propan-2-yl]acetamide;6-[5-(2-methyl-4-oxopentan-2-yl)-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 FMXFWVHQHZCNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2.C15H22BN3O3.C10H13BrN2O.C9H11BrO.C2H3N/c1-13(25)9-20(2,3)17-8-16(10-22-12-17)15-7-14-5-4-6-24(19(21)26)18(14)23-11-15;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;1-7(14)13-10(2,3)8-4-9(11)6-12-5-8;1-9(2,11)7-4-3-5-8(10)6-7;1-2-3/h7-8,10-12H,4-6,9H2,1-3H3,(H2,21,26);8-9H,5-7H2,1-4H3,(H2,17,20);4-6H,1-3H3,(H,13,14);3-6,11H,1-2H3;1H3.

What are the key properties of acetonitrile;2-(3-bromophenyl)propan-2-ol;N-[2-(5-bromo-3-pyridinyl)propan-2-yl]acetamide;6-[5-(2-methyl-4-oxopentan-2-yl)-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?

acetonitrile;2-(3-bromophenyl)propan-2-ol;N-[2-(5-bromo-3-pyridinyl)propan-2-yl]acetamide;6-[5-(2-methyl-4-oxopentan-2-yl)-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 1168.88 g/mol, XLogP of 9.87, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;2-(3-bromophenyl)propan-2-ol;N-[2-(5-bromo-3-pyridinyl)propan-2-yl]acetamide;6-[5-(2-methyl-4-oxopentan-2-yl)-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 158080600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).