3-bromopyridine-4-carbaldehyde;1-(3-bromo-4-pyridinyl)ethanol;6-[4-(1-hydroxyethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-4-pyridinyl]ethanol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydro-1,8-naphthyridine

C58H68BBr2N11O7 — CID 158802755

About 3-bromopyridine-4-carbaldehyde;1-(3-bromo-4-pyridinyl)ethanol;6-[4-(1-hydroxyethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-4-pyridinyl]ethanol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydro-1,8-naphthyridine

3-bromopyridine-4-carbaldehyde;1-(3-bromo-4-pyridinyl)ethanol;6-[4-(1-hydroxyethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-4-pyridinyl]ethanol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydro-1,8-naphthyridine (PubChem CID 158802755) has the molecular formula C58H68BBr2N11O7 and a molecular weight of 1201.87 g/mol. Its IUPAC name is 3-bromopyridine-4-carbaldehyde;1-(3-bromo-4-pyridinyl)ethanol;6-[4-(1-hydroxyethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-4-pyridinyl]ethanol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydro-1,8-naphthyridine.

Molecular Properties

• Compound Name: 3-bromopyridine-4-carbaldehyde;1-(3-bromo-4-pyridinyl)ethanol;6-[4-(1-hydroxyethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-4-pyridinyl]ethanol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydro-1,8-naphthyridine
• PubChem CID: 158802755
• Molecular Formula: C58H68BBr2N11O7
• Molecular Weight: 1201.87 g/mol
• Exact Mass: 1199.38
• IUPAC Name: 3-bromopyridine-4-carbaldehyde;1-(3-bromo-4-pyridinyl)ethanol;6-[4-(1-hydroxyethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-4-pyridinyl]ethanol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydro-1,8-naphthyridine
• SMILES: CC(O)c1ccncc1-c1cnc2c(c1)CCCN2.CC(O)c1ccncc1-c1cnc2c(c1)CCCN2C(N)=O.CC(O)c1ccncc1Br.CC1(C)OB(c2cnc3c(c2)CCCN3)OC1(C)C.O=Cc1ccncc1Br
• InChI: InChI=1S/C16H18N4O2.C15H17N3O.C14H21BN2O2.C7H8BrNO.C6H4BrNO/c1-10(21)13-4-5-18-9-14(13)12-7-11-3-2-6-20(16(17)22)15(11)19-8-12;1-10(19)13-4-6-16-9-14(13)12-7-11-3-2-5-17-15(11)18-8-12;1-13(2)14(3,4)19-15(18-13)11-8-10-6-5-7-16-12(10)17-9-11;1-5(10)6-2-3-9-4-7(6)8;7-6-3-8-2-1-5(6)4-9/h4-5,7-10,21H,2-3,6H2,1H3,(H2,17,22);4,6-10,19H,2-3,5H2,1H3,(H,17,18);8-9H,5-7H2,1-4H3,(H,16,17);2-5,10H,1H3;1-4H
• InChIKey: ITRSSBOWSKVASM-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 256.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1201.87
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromopyridine-4-carbaldehyde;1-(3-bromo-4-pyridinyl)ethanol;6-[4-(1-hydroxyethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-4-pyridinyl]ethanol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydro-1,8-naphthyridine?

The IUPAC name of 3-bromopyridine-4-carbaldehyde;1-(3-bromo-4-pyridinyl)ethanol;6-[4-(1-hydroxyethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-4-pyridinyl]ethanol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydro-1,8-naphthyridine (CID 158802755) is 3-bromopyridine-4-carbaldehyde;1-(3-bromo-4-pyridinyl)ethanol;6-[4-(1-hydroxyethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-4-pyridinyl]ethanol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydro-1,8-naphthyridine.

What is the SMILES notation for 3-bromopyridine-4-carbaldehyde;1-(3-bromo-4-pyridinyl)ethanol;6-[4-(1-hydroxyethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-4-pyridinyl]ethanol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydro-1,8-naphthyridine?

The canonical SMILES for 3-bromopyridine-4-carbaldehyde;1-(3-bromo-4-pyridinyl)ethanol;6-[4-(1-hydroxyethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-4-pyridinyl]ethanol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydro-1,8-naphthyridine is CC(O)c1ccncc1-c1cnc2c(c1)CCCN2.CC(O)c1ccncc1-c1cnc2c(c1)CCCN2C(N)=O.CC(O)c1ccncc1Br.CC1(C)OB(c2cnc3c(c2)CCCN3)OC1(C)C.O=Cc1ccncc1Br.

What is the InChIKey of 3-bromopyridine-4-carbaldehyde;1-(3-bromo-4-pyridinyl)ethanol;6-[4-(1-hydroxyethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-4-pyridinyl]ethanol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydro-1,8-naphthyridine?

The InChIKey is ITRSSBOWSKVASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2.C15H17N3O.C14H21BN2O2.C7H8BrNO.C6H4BrNO/c1-10(21)13-4-5-18-9-14(13)12-7-11-3-2-6-20(16(17)22)15(11)19-8-12;1-10(19)13-4-6-16-9-14(13)12-7-11-3-2-5-17-15(11)18-8-12;1-13(2)14(3,4)19-15(18-13)11-8-10-6-5-7-16-12(10)17-9-11;1-5(10)6-2-3-9-4-7(6)8;7-6-3-8-2-1-5(6)4-9/h4-5,7-10,21H,2-3,6H2,1H3,(H2,17,22);4,6-10,19H,2-3,5H2,1H3,(H,17,18);8-9H,5-7H2,1-4H3,(H,16,17);2-5,10H,1H3;1-4H.

What are the key properties of 3-bromopyridine-4-carbaldehyde;1-(3-bromo-4-pyridinyl)ethanol;6-[4-(1-hydroxyethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-4-pyridinyl]ethanol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydro-1,8-naphthyridine?

3-bromopyridine-4-carbaldehyde;1-(3-bromo-4-pyridinyl)ethanol;6-[4-(1-hydroxyethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-4-pyridinyl]ethanol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydro-1,8-naphthyridine has a molecular weight of 1201.87 g/mol, XLogP of 9.88, 7 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromopyridine-4-carbaldehyde;1-(3-bromo-4-pyridinyl)ethanol;6-[4-(1-hydroxyethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-4-pyridinyl]ethanol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydro-1,8-naphthyridine is sourced from PubChem (CID 158802755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).