4-(2,5,7,7,10,10-hexamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid;2-[(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-methylamino]pyrimidine-5-carboxylic acid;2-[methyl-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;(2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid

C107H140N8O11 — CID 158763857

About 4-(2,5,7,7,10,10-hexamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid;2-[(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-methylamino]pyrimidine-5-carboxylic acid;2-[methyl-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;(2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid

4-(2,5,7,7,10,10-hexamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid;2-[(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-methylamino]pyrimidine-5-carboxylic acid;2-[methyl-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;(2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid (PubChem CID 158763857) has the molecular formula C107H140N8O11 and a molecular weight of 1714.34 g/mol. Its IUPAC name is 4-(2,5,7,7,10,10-hexamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid;2-[(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-methylamino]pyrimidine-5-carboxylic acid;2-[methyl-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;(2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid.

Molecular Properties

• Compound Name: 4-(2,5,7,7,10,10-hexamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid;2-[(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-methylamino]pyrimidine-5-carboxylic acid;2-[methyl-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;(2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid
• PubChem CID: 158763857
• Molecular Formula: C107H140N8O11
• Molecular Weight: 1714.34 g/mol
• Exact Mass: 1713.06
• IUPAC Name: 4-(2,5,7,7,10,10-hexamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid;2-[(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-methylamino]pyrimidine-5-carboxylic acid;2-[methyl-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;(2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid
• SMILES: CCCCCCOc1cc2c(cc1N(C)c1ncc(C(=O)O)cn1)C(C)(C)CCC2(C)C.CCCCCOc1cc2c(cc1N(C)c1ncc(C(=O)O)cn1)C(C)(C)CCC2(C)C.CCCOc1cc2c(cc1/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC2(C)C.Cc1ccc2c(c1)N=C(c1ccc(C(=O)O)cc1)c1cc3c(cc1N2C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C30H32N2O2.C26H37N3O3.C26H36O3.C25H35N3O3/c1-18-7-12-25-24(15-18)31-27(19-8-10-20(11-9-19)28(33)34)21-16-22-23(17-26(21)32(25)6)30(4,5)14-13-29(22,2)3;1-7-8-9-10-13-32-22-15-20-19(25(2,3)11-12-26(20,4)5)14-21(22)29(6)24-27-16-18(17-28-24)23(30)31;1-8-14-29-23-17-22-21(25(4,5)12-13-26(22,6)7)16-20(23)19(3)11-9-10-18(2)15-24(27)28;1-7-8-9-12-31-21-14-19-18(24(2,3)10-11-25(19,4)5)13-20(21)28(6)23-26-15-17(16-27-23)22(29)30/h7-12,15-17H,13-14H2,1-6H3,(H,33,34);14-17H,7-13H2,1-6H3,(H,30,31);9-11,15-17H,8,12-14H2,1-7H3,(H,27,28);13-16H,7-12H2,1-6H3,(H,29,30)/b;;10-9+,18-15+,19-11-
• InChIKey: IOZWLPPOVKZWEQ-MUJWEITHSA-N
• XLogP: 26.22
• TPSA: 250.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1714.34
LogP ≤ 5	26.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2,5,7,7,10,10-hexamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid;2-[(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-methylamino]pyrimidine-5-carboxylic acid;2-[methyl-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;(2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid?

The IUPAC name of 4-(2,5,7,7,10,10-hexamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid;2-[(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-methylamino]pyrimidine-5-carboxylic acid;2-[methyl-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;(2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid (CID 158763857) is 4-(2,5,7,7,10,10-hexamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid;2-[(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-methylamino]pyrimidine-5-carboxylic acid;2-[methyl-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;(2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid.

What is the SMILES notation for 4-(2,5,7,7,10,10-hexamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid;2-[(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-methylamino]pyrimidine-5-carboxylic acid;2-[methyl-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;(2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid?

The canonical SMILES for 4-(2,5,7,7,10,10-hexamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid;2-[(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-methylamino]pyrimidine-5-carboxylic acid;2-[methyl-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;(2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid is CCCCCCOc1cc2c(cc1N(C)c1ncc(C(=O)O)cn1)C(C)(C)CCC2(C)C.CCCCCOc1cc2c(cc1N(C)c1ncc(C(=O)O)cn1)C(C)(C)CCC2(C)C.CCCOc1cc2c(cc1/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC2(C)C.Cc1ccc2c(c1)N=C(c1ccc(C(=O)O)cc1)c1cc3c(cc1N2C)C(C)(C)CCC3(C)C.

What is the InChIKey of 4-(2,5,7,7,10,10-hexamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid;2-[(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-methylamino]pyrimidine-5-carboxylic acid;2-[methyl-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;(2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid?

The InChIKey is IOZWLPPOVKZWEQ-MUJWEITHSA-N. The full InChI is InChI=1S/C30H32N2O2.C26H37N3O3.C26H36O3.C25H35N3O3/c1-18-7-12-25-24(15-18)31-27(19-8-10-20(11-9-19)28(33)34)21-16-22-23(17-26(21)32(25)6)30(4,5)14-13-29(22,2)3;1-7-8-9-10-13-32-22-15-20-19(25(2,3)11-12-26(20,4)5)14-21(22)29(6)24-27-16-18(17-28-24)23(30)31;1-8-14-29-23-17-22-21(25(4,5)12-13-26(22,6)7)16-20(23)19(3)11-9-10-18(2)15-24(27)28;1-7-8-9-12-31-21-14-19-18(24(2,3)10-11-25(19,4)5)13-20(21)28(6)23-26-15-17(16-27-23)22(29)30/h7-12,15-17H,13-14H2,1-6H3,(H,33,34);14-17H,7-13H2,1-6H3,(H,30,31);9-11,15-17H,8,12-14H2,1-7H3,(H,27,28);13-16H,7-12H2,1-6H3,(H,29,30)/b;;10-9+,18-15+,19-11-;.

What are the key properties of 4-(2,5,7,7,10,10-hexamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid;2-[(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-methylamino]pyrimidine-5-carboxylic acid;2-[methyl-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;(2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid?

4-(2,5,7,7,10,10-hexamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid;2-[(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-methylamino]pyrimidine-5-carboxylic acid;2-[methyl-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;(2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid has a molecular weight of 1714.34 g/mol, XLogP of 26.22, 26 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5,7,7,10,10-hexamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoic acid;2-[(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-methylamino]pyrimidine-5-carboxylic acid;2-[methyl-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)amino]pyrimidine-5-carboxylic acid;(2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid is sourced from PubChem (CID 158763857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).