1-bromo-N-phenyl-2,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carboxamide;1-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine;tert-butyl 4-[7-(phenylcarbamoyl)-2,6,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C53H63BBr2N12O6 — CID 158402988

About 1-bromo-N-phenyl-2,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carboxamide;1-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine;tert-butyl 4-[7-(phenylcarbamoyl)-2,6,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

1-bromo-N-phenyl-2,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carboxamide;1-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine;tert-butyl 4-[7-(phenylcarbamoyl)-2,6,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 158402988) has the molecular formula C53H63BBr2N12O6 and a molecular weight of 1134.78 g/mol. Its IUPAC name is 1-bromo-N-phenyl-2,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carboxamide;1-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine;tert-butyl 4-[7-(phenylcarbamoyl)-2,6,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: 1-bromo-N-phenyl-2,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carboxamide;1-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine;tert-butyl 4-[7-(phenylcarbamoyl)-2,6,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 158402988
• Molecular Formula: C53H63BBr2N12O6
• Molecular Weight: 1134.78 g/mol
• Exact Mass: 1132.35
• IUPAC Name: 1-bromo-N-phenyl-2,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carboxamide;1-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine;tert-butyl 4-[7-(phenylcarbamoyl)-2,6,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC=C(c2[nH]nc3ncc4c(c23)CCN(C(=O)Nc2ccccc2)C4)CC1.CC1(C)OB(C2=CCN(Br)CC2)OC1(C)C.O=C(Nc1ccccc1)N1CCc2c(cnc3n[nH]c(Br)c23)C1
• InChI: InChI=1S/C26H30N6O3.C16H14BrN5O.C11H19BBrNO2/c1-26(2,3)35-25(34)31-12-9-17(10-13-31)22-21-20-11-14-32(16-18(20)15-27-23(21)30-29-22)24(33)28-19-7-5-4-6-8-19;17-14-13-12-6-7-22(9-10(12)8-18-15(13)21-20-14)16(23)19-11-4-2-1-3-5-11;1-10(2)11(3,4)16-12(15-10)9-5-7-14(13)8-6-9/h4-9,15H,10-14,16H2,1-3H3,(H,28,33)(H,27,29,30);1-5,8H,6-7,9H2,(H,19,23)(H,18,20,21);5H,6-8H2,1-4H3
• InChIKey: GYIGNDDJXFYNQY-UHFFFAOYSA-N
• XLogP: 10.44
• TPSA: 199.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1134.78
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-phenyl-2,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carboxamide;1-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine;tert-butyl 4-[7-(phenylcarbamoyl)-2,6,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of 1-bromo-N-phenyl-2,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carboxamide;1-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine;tert-butyl 4-[7-(phenylcarbamoyl)-2,6,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 158402988) is 1-bromo-N-phenyl-2,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carboxamide;1-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine;tert-butyl 4-[7-(phenylcarbamoyl)-2,6,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for 1-bromo-N-phenyl-2,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carboxamide;1-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine;tert-butyl 4-[7-(phenylcarbamoyl)-2,6,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for 1-bromo-N-phenyl-2,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carboxamide;1-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine;tert-butyl 4-[7-(phenylcarbamoyl)-2,6,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2[nH]nc3ncc4c(c23)CCN(C(=O)Nc2ccccc2)C4)CC1.CC1(C)OB(C2=CCN(Br)CC2)OC1(C)C.O=C(Nc1ccccc1)N1CCc2c(cnc3n[nH]c(Br)c23)C1.

What is the InChIKey of 1-bromo-N-phenyl-2,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carboxamide;1-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine;tert-butyl 4-[7-(phenylcarbamoyl)-2,6,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is GYIGNDDJXFYNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3.C16H14BrN5O.C11H19BBrNO2/c1-26(2,3)35-25(34)31-12-9-17(10-13-31)22-21-20-11-14-32(16-18(20)15-27-23(21)30-29-22)24(33)28-19-7-5-4-6-8-19;17-14-13-12-6-7-22(9-10(12)8-18-15(13)21-20-14)16(23)19-11-4-2-1-3-5-11;1-10(2)11(3,4)16-12(15-10)9-5-7-14(13)8-6-9/h4-9,15H,10-14,16H2,1-3H3,(H,28,33)(H,27,29,30);1-5,8H,6-7,9H2,(H,19,23)(H,18,20,21);5H,6-8H2,1-4H3.

What are the key properties of 1-bromo-N-phenyl-2,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carboxamide;1-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine;tert-butyl 4-[7-(phenylcarbamoyl)-2,6,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

1-bromo-N-phenyl-2,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carboxamide;1-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine;tert-butyl 4-[7-(phenylcarbamoyl)-2,6,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 1134.78 g/mol, XLogP of 10.44, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-N-phenyl-2,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridine-7-carboxamide;1-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine;tert-butyl 4-[7-(phenylcarbamoyl)-2,6,8,9-tetrahydropyrazolo[3,4-c][2,7]naphthyridin-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 158402988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).