1-O-tert-butyl 4-O-ethyl 5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate;tert-butyl 4-(hydroxymethyl)-5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1-carboxylate;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;6-[[5-(4-methoxyphenyl)-2,3,6,7-tetrahydro-1H-azepin-4-yl]methoxy]-2,3-dihydroisoindol-1-one

C94H86N4O12 — CID 167672848

About 1-O-tert-butyl 4-O-ethyl 5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate;tert-butyl 4-(hydroxymethyl)-5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1-carboxylate;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;6-[[5-(4-methoxyphenyl)-2,3,6,7-tetrahydro-1H-azepin-4-yl]methoxy]-2,3-dihydroisoindol-1-one

1-O-tert-butyl 4-O-ethyl 5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate;tert-butyl 4-(hydroxymethyl)-5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1-carboxylate;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;6-[[5-(4-methoxyphenyl)-2,3,6,7-tetrahydro-1H-azepin-4-yl]methoxy]-2,3-dihydroisoindol-1-one (PubChem CID 167672848) has the molecular formula C94H86N4O12 and a molecular weight of 1463.74 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate;tert-butyl 4-(hydroxymethyl)-5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1-carboxylate;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;6-[[5-(4-methoxyphenyl)-2,3,6,7-tetrahydro-1H-azepin-4-yl]methoxy]-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: 1-O-tert-butyl 4-O-ethyl 5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate;tert-butyl 4-(hydroxymethyl)-5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1-carboxylate;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;6-[[5-(4-methoxyphenyl)-2,3,6,7-tetrahydro-1H-azepin-4-yl]methoxy]-2,3-dihydroisoindol-1-one
• PubChem CID: 167672848
• Molecular Formula: C94H86N4O12
• Molecular Weight: 1463.74 g/mol
• Exact Mass: 1462.62
• IUPAC Name: 1-O-tert-butyl 4-O-ethyl 5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate;tert-butyl 4-(hydroxymethyl)-5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1-carboxylate;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;6-[[5-(4-methoxyphenyl)-2,3,6,7-tetrahydro-1H-azepin-4-yl]methoxy]-2,3-dihydroisoindol-1-one
• SMILES: CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CCOC(=O)C1=C(c2ccc(OC)cc2)CCN(C(=O)OC(C)(C)C)CC1.COc1ccc(C2=C(CO)CCN(C(=O)OC(C)(C)C)CC2)cc1.COc1ccc(C2=C(COc3ccc4c(c3)C(=O)NC4)CCNCC2)cc1
• InChI: InChI=1S/C32H6.C22H24N2O3.C21H29NO5.C19H27NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-26-18-5-2-15(3-6-18)20-9-11-23-10-8-17(20)14-27-19-7-4-16-13-24-22(25)21(16)12-19;1-6-26-19(23)18-12-14-22(20(24)27-21(2,3)4)13-11-17(18)15-7-9-16(25-5)10-8-15;1-19(2,3)24-18(22)20-11-9-15(13-21)17(10-12-20)14-5-7-16(23-4)8-6-14/h1-2H3;2-7,12,23H,8-11,13-14H2,1H3,(H,24,25);7-10H,6,11-14H2,1-5H3;5-8,21H,9-13H2,1-4H3
• InChIKey: UJOYCEAQFBWGAK-UHFFFAOYSA-N
• XLogP: 11.75
• TPSA: 183.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1463.74
LogP ≤ 5	11.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate;tert-butyl 4-(hydroxymethyl)-5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1-carboxylate;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;6-[[5-(4-methoxyphenyl)-2,3,6,7-tetrahydro-1H-azepin-4-yl]methoxy]-2,3-dihydroisoindol-1-one?

The IUPAC name of 1-O-tert-butyl 4-O-ethyl 5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate;tert-butyl 4-(hydroxymethyl)-5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1-carboxylate;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;6-[[5-(4-methoxyphenyl)-2,3,6,7-tetrahydro-1H-azepin-4-yl]methoxy]-2,3-dihydroisoindol-1-one (CID 167672848) is 1-O-tert-butyl 4-O-ethyl 5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate;tert-butyl 4-(hydroxymethyl)-5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1-carboxylate;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;6-[[5-(4-methoxyphenyl)-2,3,6,7-tetrahydro-1H-azepin-4-yl]methoxy]-2,3-dihydroisoindol-1-one.

What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate;tert-butyl 4-(hydroxymethyl)-5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1-carboxylate;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;6-[[5-(4-methoxyphenyl)-2,3,6,7-tetrahydro-1H-azepin-4-yl]methoxy]-2,3-dihydroisoindol-1-one?

The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate;tert-butyl 4-(hydroxymethyl)-5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1-carboxylate;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;6-[[5-(4-methoxyphenyl)-2,3,6,7-tetrahydro-1H-azepin-4-yl]methoxy]-2,3-dihydroisoindol-1-one is CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CCOC(=O)C1=C(c2ccc(OC)cc2)CCN(C(=O)OC(C)(C)C)CC1.COc1ccc(C2=C(CO)CCN(C(=O)OC(C)(C)C)CC2)cc1.COc1ccc(C2=C(COc3ccc4c(c3)C(=O)NC4)CCNCC2)cc1.

What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate;tert-butyl 4-(hydroxymethyl)-5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1-carboxylate;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;6-[[5-(4-methoxyphenyl)-2,3,6,7-tetrahydro-1H-azepin-4-yl]methoxy]-2,3-dihydroisoindol-1-one?

The InChIKey is UJOYCEAQFBWGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H6.C22H24N2O3.C21H29NO5.C19H27NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-26-18-5-2-15(3-6-18)20-9-11-23-10-8-17(20)14-27-19-7-4-16-13-24-22(25)21(16)12-19;1-6-26-19(23)18-12-14-22(20(24)27-21(2,3)4)13-11-17(18)15-7-9-16(25-5)10-8-15;1-19(2,3)24-18(22)20-11-9-15(13-21)17(10-12-20)14-5-7-16(23-4)8-6-14/h1-2H3;2-7,12,23H,8-11,13-14H2,1H3,(H,24,25);7-10H,6,11-14H2,1-5H3;5-8,21H,9-13H2,1-4H3.

What are the key properties of 1-O-tert-butyl 4-O-ethyl 5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate;tert-butyl 4-(hydroxymethyl)-5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1-carboxylate;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;6-[[5-(4-methoxyphenyl)-2,3,6,7-tetrahydro-1H-azepin-4-yl]methoxy]-2,3-dihydroisoindol-1-one?

1-O-tert-butyl 4-O-ethyl 5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate;tert-butyl 4-(hydroxymethyl)-5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1-carboxylate;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;6-[[5-(4-methoxyphenyl)-2,3,6,7-tetrahydro-1H-azepin-4-yl]methoxy]-2,3-dihydroisoindol-1-one has a molecular weight of 1463.74 g/mol, XLogP of 11.75, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 4-O-ethyl 5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate;tert-butyl 4-(hydroxymethyl)-5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1-carboxylate;dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;6-[[5-(4-methoxyphenyl)-2,3,6,7-tetrahydro-1H-azepin-4-yl]methoxy]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 167672848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).