2-[[1-(1-adamantyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;2-[(2-bromophenyl)-(1-tert-butyltetrazol-5-yl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[(1-tert-butyltetrazol-5-yl)-(2-nitrophenyl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[(2-methoxyphenyl)-[1-(1-methylcyclohexyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;2-[(2-methoxyphenyl)-[1-(1-methylcyclopentyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline

C140H162BrCl4N31O5 — CID 161109220

About 2-[[1-(1-adamantyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;2-[(2-bromophenyl)-(1-tert-butyltetrazol-5-yl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[(1-tert-butyltetrazol-5-yl)-(2-nitrophenyl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[(2-methoxyphenyl)-[1-(1-methylcyclohexyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;2-[(2-methoxyphenyl)-[1-(1-methylcyclopentyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline

2-[[1-(1-adamantyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;2-[(2-bromophenyl)-(1-tert-butyltetrazol-5-yl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[(1-tert-butyltetrazol-5-yl)-(2-nitrophenyl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[(2-methoxyphenyl)-[1-(1-methylcyclohexyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;2-[(2-methoxyphenyl)-[1-(1-methylcyclopentyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 161109220) has the molecular formula C140H162BrCl4N31O5 and a molecular weight of 2580.76 g/mol. Its IUPAC name is 2-[[1-(1-adamantyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;2-[(2-bromophenyl)-(1-tert-butyltetrazol-5-yl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[(1-tert-butyltetrazol-5-yl)-(2-nitrophenyl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[(2-methoxyphenyl)-[1-(1-methylcyclohexyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;2-[(2-methoxyphenyl)-[1-(1-methylcyclopentyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

• Compound Name: 2-[[1-(1-adamantyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;2-[(2-bromophenyl)-(1-tert-butyltetrazol-5-yl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[(1-tert-butyltetrazol-5-yl)-(2-nitrophenyl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[(2-methoxyphenyl)-[1-(1-methylcyclohexyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;2-[(2-methoxyphenyl)-[1-(1-methylcyclopentyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
• PubChem CID: 161109220
• Molecular Formula: C140H162BrCl4N31O5
• Molecular Weight: 2580.76 g/mol
• Exact Mass: 2576.13
• IUPAC Name: 2-[[1-(1-adamantyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;2-[(2-bromophenyl)-(1-tert-butyltetrazol-5-yl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[(1-tert-butyltetrazol-5-yl)-(2-nitrophenyl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[(2-methoxyphenyl)-[1-(1-methylcyclohexyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;2-[(2-methoxyphenyl)-[1-(1-methylcyclopentyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
• SMILES: CC(C)(C)n1nnnc1C(c1ccccc1Br)N1CCc2ccc(Cl)cc2C1.CC(C)(C)n1nnnc1C(c1ccccc1Cl)N1CCc2ccc(Cl)cc2C1.CC(C)(C)n1nnnc1C(c1ccccc1[N+](=O)[O-])N1CCc2ccc(Cl)cc2C1.COc1ccccc1C(c1nnnn1C1(C)CCCC1)N1CCc2ccccc2C1.COc1ccccc1C(c1nnnn1C1(C)CCCCC1)N1CCc2ccccc2C1.COc1ccccc1C(c1nnnn1C12CC3CC(CC(C3)C1)C2)N1CCc2ccccc2C1
• InChI: InChI=1S/C28H33N5O.C25H31N5O.C24H29N5O.C21H23BrClN5.C21H23Cl2N5.C21H23ClN6O2/c1-34-25-9-5-4-8-24(25)26(32-11-10-22-6-2-3-7-23(22)18-32)27-29-30-31-33(27)28-15-19-12-20(16-28)14-21(13-19)17-28;1-25(15-8-3-9-16-25)30-24(26-27-28-30)23(21-12-6-7-13-22(21)31-2)29-17-14-19-10-4-5-11-20(19)18-29;1-24(14-7-8-15-24)29-23(25-26-27-29)22(20-11-5-6-12-21(20)30-2)28-16-13-18-9-3-4-10-19(18)17-28;1-21(2,3)28-20(24-25-26-28)19(17-6-4-5-7-18(17)22)27-11-10-14-8-9-16(23)12-15(14)13-27;1-21(2,3)28-20(24-25-26-28)19(17-6-4-5-7-18(17)23)27-11-10-14-8-9-16(22)12-15(14)13-27;1-21(2,3)27-20(23-24-25-27)19(17-6-4-5-7-18(17)28(29)30)26-11-10-14-8-9-16(22)12-15(14)13-26/h2-9,19-21,26H,10-18H2,1H3;4-7,10-13,23H,3,8-9,14-18H2,1-2H3;3-6,9-12,22H,7-8,13-17H2,1-2H3;2*4-9,12,19H,10-11,13H2,1-3H3;4-9,12,19H,10-11,13H2,1-3H3
• InChIKey: UJLXKIRPDDLBST-UHFFFAOYSA-N
• XLogP: 27.39
• TPSA: 351.87 Ų
• H-Bond Acceptors: 35
• Rotatable Bonds: 25
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2580.76
LogP ≤ 5	27.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1-adamantyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;2-[(2-bromophenyl)-(1-tert-butyltetrazol-5-yl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[(1-tert-butyltetrazol-5-yl)-(2-nitrophenyl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[(2-methoxyphenyl)-[1-(1-methylcyclohexyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;2-[(2-methoxyphenyl)-[1-(1-methylcyclopentyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline?

The IUPAC name of 2-[[1-(1-adamantyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;2-[(2-bromophenyl)-(1-tert-butyltetrazol-5-yl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[(1-tert-butyltetrazol-5-yl)-(2-nitrophenyl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[(2-methoxyphenyl)-[1-(1-methylcyclohexyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;2-[(2-methoxyphenyl)-[1-(1-methylcyclopentyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline (CID 161109220) is 2-[[1-(1-adamantyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;2-[(2-bromophenyl)-(1-tert-butyltetrazol-5-yl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[(1-tert-butyltetrazol-5-yl)-(2-nitrophenyl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[(2-methoxyphenyl)-[1-(1-methylcyclohexyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;2-[(2-methoxyphenyl)-[1-(1-methylcyclopentyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline.

What is the SMILES notation for 2-[[1-(1-adamantyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;2-[(2-bromophenyl)-(1-tert-butyltetrazol-5-yl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[(1-tert-butyltetrazol-5-yl)-(2-nitrophenyl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[(2-methoxyphenyl)-[1-(1-methylcyclohexyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;2-[(2-methoxyphenyl)-[1-(1-methylcyclopentyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline?

The canonical SMILES for 2-[[1-(1-adamantyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;2-[(2-bromophenyl)-(1-tert-butyltetrazol-5-yl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[(1-tert-butyltetrazol-5-yl)-(2-nitrophenyl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[(2-methoxyphenyl)-[1-(1-methylcyclohexyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;2-[(2-methoxyphenyl)-[1-(1-methylcyclopentyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline is CC(C)(C)n1nnnc1C(c1ccccc1Br)N1CCc2ccc(Cl)cc2C1.CC(C)(C)n1nnnc1C(c1ccccc1Cl)N1CCc2ccc(Cl)cc2C1.CC(C)(C)n1nnnc1C(c1ccccc1[N+](=O)[O-])N1CCc2ccc(Cl)cc2C1.COc1ccccc1C(c1nnnn1C1(C)CCCC1)N1CCc2ccccc2C1.COc1ccccc1C(c1nnnn1C1(C)CCCCC1)N1CCc2ccccc2C1.COc1ccccc1C(c1nnnn1C12CC3CC(CC(C3)C1)C2)N1CCc2ccccc2C1.

What is the InChIKey of 2-[[1-(1-adamantyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;2-[(2-bromophenyl)-(1-tert-butyltetrazol-5-yl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[(1-tert-butyltetrazol-5-yl)-(2-nitrophenyl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[(2-methoxyphenyl)-[1-(1-methylcyclohexyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;2-[(2-methoxyphenyl)-[1-(1-methylcyclopentyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline?

The InChIKey is UJLXKIRPDDLBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O.C25H31N5O.C24H29N5O.C21H23BrClN5.C21H23Cl2N5.C21H23ClN6O2/c1-34-25-9-5-4-8-24(25)26(32-11-10-22-6-2-3-7-23(22)18-32)27-29-30-31-33(27)28-15-19-12-20(16-28)14-21(13-19)17-28;1-25(15-8-3-9-16-25)30-24(26-27-28-30)23(21-12-6-7-13-22(21)31-2)29-17-14-19-10-4-5-11-20(19)18-29;1-24(14-7-8-15-24)29-23(25-26-27-29)22(20-11-5-6-12-21(20)30-2)28-16-13-18-9-3-4-10-19(18)17-28;1-21(2,3)28-20(24-25-26-28)19(17-6-4-5-7-18(17)22)27-11-10-14-8-9-16(23)12-15(14)13-27;1-21(2,3)28-20(24-25-26-28)19(17-6-4-5-7-18(17)23)27-11-10-14-8-9-16(22)12-15(14)13-27;1-21(2,3)27-20(23-24-25-27)19(17-6-4-5-7-18(17)28(29)30)26-11-10-14-8-9-16(22)12-15(14)13-26/h2-9,19-21,26H,10-18H2,1H3;4-7,10-13,23H,3,8-9,14-18H2,1-2H3;3-6,9-12,22H,7-8,13-17H2,1-2H3;2*4-9,12,19H,10-11,13H2,1-3H3;4-9,12,19H,10-11,13H2,1-3H3.

What are the key properties of 2-[[1-(1-adamantyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;2-[(2-bromophenyl)-(1-tert-butyltetrazol-5-yl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[(1-tert-butyltetrazol-5-yl)-(2-nitrophenyl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[(2-methoxyphenyl)-[1-(1-methylcyclohexyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;2-[(2-methoxyphenyl)-[1-(1-methylcyclopentyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline?

2-[[1-(1-adamantyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;2-[(2-bromophenyl)-(1-tert-butyltetrazol-5-yl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[(1-tert-butyltetrazol-5-yl)-(2-nitrophenyl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[(2-methoxyphenyl)-[1-(1-methylcyclohexyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;2-[(2-methoxyphenyl)-[1-(1-methylcyclopentyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 2580.76 g/mol, XLogP of 27.39, 25 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(1-adamantyl)tetrazol-5-yl]-(2-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;2-[(2-bromophenyl)-(1-tert-butyltetrazol-5-yl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[(1-tert-butyltetrazol-5-yl)-(2-nitrophenyl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[(2-methoxyphenyl)-[1-(1-methylcyclohexyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;2-[(2-methoxyphenyl)-[1-(1-methylcyclopentyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 161109220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).