1-azido-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-3,4-dihydro-2H-naphthalen-1-one;6-bromo-1,2,3,4-tetrahydronaphthalen-1-amine;6-bromo-1,2,3,4-tetrahydronaphthalen-1-ol;tert-butyl 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)acetate;tert-butyl 2-[6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-amine

C116H137BBr5N11O10 — CID 162045465

About 1-azido-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-3,4-dihydro-2H-naphthalen-1-one;6-bromo-1,2,3,4-tetrahydronaphthalen-1-amine;6-bromo-1,2,3,4-tetrahydronaphthalen-1-ol;tert-butyl 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)acetate;tert-butyl 2-[6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-amine

1-azido-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-3,4-dihydro-2H-naphthalen-1-one;6-bromo-1,2,3,4-tetrahydronaphthalen-1-amine;6-bromo-1,2,3,4-tetrahydronaphthalen-1-ol;tert-butyl 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)acetate;tert-butyl 2-[6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 162045465) has the molecular formula C116H137BBr5N11O10 and a molecular weight of 2255.77 g/mol. Its IUPAC name is 1-azido-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-3,4-dihydro-2H-naphthalen-1-one;6-bromo-1,2,3,4-tetrahydronaphthalen-1-amine;6-bromo-1,2,3,4-tetrahydronaphthalen-1-ol;tert-butyl 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)acetate;tert-butyl 2-[6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

• Compound Name: 1-azido-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-3,4-dihydro-2H-naphthalen-1-one;6-bromo-1,2,3,4-tetrahydronaphthalen-1-amine;6-bromo-1,2,3,4-tetrahydronaphthalen-1-ol;tert-butyl 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)acetate;tert-butyl 2-[6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-amine
• PubChem CID: 162045465
• Molecular Formula: C116H137BBr5N11O10
• Molecular Weight: 2255.77 g/mol
• Exact Mass: 2249.66
• IUPAC Name: 1-azido-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-3,4-dihydro-2H-naphthalen-1-one;6-bromo-1,2,3,4-tetrahydronaphthalen-1-amine;6-bromo-1,2,3,4-tetrahydronaphthalen-1-ol;tert-butyl 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)acetate;tert-butyl 2-[6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-amine
• SMILES: CC(C)(C)OC(=O)CC1CCCc2cc(-c3ncnc4[nH]ccc34)ccc21.CC(C)(C)OC(=O)CC1CCCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CC(C)(C)OC(=O)CC1CCCc2cc(Br)ccc21.NC1CCCc2cc(-c3ncnc4[nH]ccc34)ccc21.NC1CCCc2cc(Br)ccc21.O=C1CCCc2cc(Br)ccc21.OC1CCCc2cc(Br)ccc21.[N-]=[N+]=NC1CCCc2cc(Br)ccc21
• InChI: InChI=1S/C22H33BO4.C22H25N3O2.C16H21BrO2.C16H16N4.C10H10BrN3.C10H12BrN.C10H11BrO.C10H9BrO/c1-20(2,3)25-19(24)14-16-10-8-9-15-13-17(11-12-18(15)16)23-26-21(4,5)22(6,7)27-23;1-22(2,3)27-19(26)12-15-6-4-5-14-11-16(7-8-17(14)15)20-18-9-10-23-21(18)25-13-24-20;1-16(2,3)19-15(18)10-12-6-4-5-11-9-13(17)7-8-14(11)12;17-14-3-1-2-10-8-11(4-5-12(10)14)15-13-6-7-18-16(13)20-9-19-15;11-8-4-5-9-7(6-8)2-1-3-10(9)13-14-12;3*11-8-4-5-9-7(6-8)2-1-3-10(9)12/h11-13,16H,8-10,14H2,1-7H3;7-11,13,15H,4-6,12H2,1-3H3,(H,23,24,25);7-9,12H,4-6,10H2,1-3H3;4-9,14H,1-3,17H2,(H,18,19,20);4-6,10H,1-3H2;4-6,10H,1-3,12H2;4-6,10,12H,1-3H2;4-6H,1-3H2
• InChIKey: YXVCEJCODWDSGH-UHFFFAOYSA-N
• XLogP: 29.18
• TPSA: 318.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2255.77
LogP ≤ 5	29.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-azido-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-3,4-dihydro-2H-naphthalen-1-one;6-bromo-1,2,3,4-tetrahydronaphthalen-1-amine;6-bromo-1,2,3,4-tetrahydronaphthalen-1-ol;tert-butyl 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)acetate;tert-butyl 2-[6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-amine?

The IUPAC name of 1-azido-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-3,4-dihydro-2H-naphthalen-1-one;6-bromo-1,2,3,4-tetrahydronaphthalen-1-amine;6-bromo-1,2,3,4-tetrahydronaphthalen-1-ol;tert-butyl 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)acetate;tert-butyl 2-[6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-amine (CID 162045465) is 1-azido-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-3,4-dihydro-2H-naphthalen-1-one;6-bromo-1,2,3,4-tetrahydronaphthalen-1-amine;6-bromo-1,2,3,4-tetrahydronaphthalen-1-ol;tert-butyl 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)acetate;tert-butyl 2-[6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-amine.

What is the SMILES notation for 1-azido-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-3,4-dihydro-2H-naphthalen-1-one;6-bromo-1,2,3,4-tetrahydronaphthalen-1-amine;6-bromo-1,2,3,4-tetrahydronaphthalen-1-ol;tert-butyl 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)acetate;tert-butyl 2-[6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-amine?

The canonical SMILES for 1-azido-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-3,4-dihydro-2H-naphthalen-1-one;6-bromo-1,2,3,4-tetrahydronaphthalen-1-amine;6-bromo-1,2,3,4-tetrahydronaphthalen-1-ol;tert-butyl 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)acetate;tert-butyl 2-[6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-amine is CC(C)(C)OC(=O)CC1CCCc2cc(-c3ncnc4[nH]ccc34)ccc21.CC(C)(C)OC(=O)CC1CCCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CC(C)(C)OC(=O)CC1CCCc2cc(Br)ccc21.NC1CCCc2cc(-c3ncnc4[nH]ccc34)ccc21.NC1CCCc2cc(Br)ccc21.O=C1CCCc2cc(Br)ccc21.OC1CCCc2cc(Br)ccc21.[N-]=[N+]=NC1CCCc2cc(Br)ccc21.

What is the InChIKey of 1-azido-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-3,4-dihydro-2H-naphthalen-1-one;6-bromo-1,2,3,4-tetrahydronaphthalen-1-amine;6-bromo-1,2,3,4-tetrahydronaphthalen-1-ol;tert-butyl 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)acetate;tert-butyl 2-[6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-amine?

The InChIKey is YXVCEJCODWDSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33BO4.C22H25N3O2.C16H21BrO2.C16H16N4.C10H10BrN3.C10H12BrN.C10H11BrO.C10H9BrO/c1-20(2,3)25-19(24)14-16-10-8-9-15-13-17(11-12-18(15)16)23-26-21(4,5)22(6,7)27-23;1-22(2,3)27-19(26)12-15-6-4-5-14-11-16(7-8-17(14)15)20-18-9-10-23-21(18)25-13-24-20;1-16(2,3)19-15(18)10-12-6-4-5-11-9-13(17)7-8-14(11)12;17-14-3-1-2-10-8-11(4-5-12(10)14)15-13-6-7-18-16(13)20-9-19-15;11-8-4-5-9-7(6-8)2-1-3-10(9)13-14-12;3*11-8-4-5-9-7(6-8)2-1-3-10(9)12/h11-13,16H,8-10,14H2,1-7H3;7-11,13,15H,4-6,12H2,1-3H3,(H,23,24,25);7-9,12H,4-6,10H2,1-3H3;4-9,14H,1-3,17H2,(H,18,19,20);4-6,10H,1-3H2;4-6,10H,1-3,12H2;4-6,10,12H,1-3H2;4-6H,1-3H2.

What are the key properties of 1-azido-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-3,4-dihydro-2H-naphthalen-1-one;6-bromo-1,2,3,4-tetrahydronaphthalen-1-amine;6-bromo-1,2,3,4-tetrahydronaphthalen-1-ol;tert-butyl 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)acetate;tert-butyl 2-[6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-amine?

1-azido-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-3,4-dihydro-2H-naphthalen-1-one;6-bromo-1,2,3,4-tetrahydronaphthalen-1-amine;6-bromo-1,2,3,4-tetrahydronaphthalen-1-ol;tert-butyl 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)acetate;tert-butyl 2-[6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 2255.77 g/mol, XLogP of 29.18, 10 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-azido-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-3,4-dihydro-2H-naphthalen-1-one;6-bromo-1,2,3,4-tetrahydronaphthalen-1-amine;6-bromo-1,2,3,4-tetrahydronaphthalen-1-ol;tert-butyl 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)acetate;tert-butyl 2-[6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;tert-butyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 162045465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).