2-[(1-tert-butyl-2,3-dihydrotetrazol-5-yl)-(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline;2-[(1-tert-butyltetrazol-5-yl)-(2-ethoxyphenyl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[3,4-dihydro-1H-isoquinolin-2-yl(2H-tetrazol-5-yl)methyl]aniline;2-[3,4-dihydro-1H-isoquinolin-2-yl(2H-tetrazol-5-yl)methyl]phenol

C79H92ClN21O2 — CID 161422710

IUPAC2-[(1-tert-butyl-2,3-dihydrotetrazol-5-yl)-(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline;2-[(1-tert-butyltetrazol-5-yl)-(2-ethoxyphenyl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[3,4-dihydro-1H-isoquinolin-2-yl(2H-tetrazol-5-yl)methyl]aniline;2-[3,4-dihydro-1H-isoquinolin-2-yl(2H-tetrazol-5-yl)methyl]phenol
SMILESCCOc1ccccc1C(c1nnnn1C(C)(C)C)N1CCc2ccc(Cl)cc2C1.Cc1ccccc1C(C1=NNNN1C(C)(C)C)N1CCc2ccccc2C1.Nc1ccccc1C(c1nn[nH]n1)N1CCc2ccccc2C1.Oc1ccccc1C(c1nn[nH]n1)N1CCc2ccccc2C1
InChIInChI=1S/C23H28ClN5O.C22H29N5.C17H18N6.C17H17N5O/c1-5-30-20-9-7-6-8-19(20)21(22-25-26-27-29(22)23(2,3)4)28-13-12-16-10-11-18(24)14-17(16)15-28;1-16-9-5-8-12-19(16)20(21-23-24-25-27(21)22(2,3)4)26-14-13-17-10-6-7-11-18(17)15-26;18-15-8-4-3-7-14(15)16(17-19-21-22-20-17)23-10-9-12-5-1-2-6-13(12)11-23;23-15-8-4-3-7-14(15)16(17-18-20-21-19-17)22-10-9-12-5-1-2-6-13(12)11-22/h6-11,14,21H,5,12-13,15H2,1-4H3;5-12,20,24-25H,13-15H2,1-4H3;1-8,16H,9-11,18H2,(H,19,20,21,22);1-8,16,23H,9-11H2,(H,18,19,20,21)
InChIKeyVWYIKJZAYGICBK-UHFFFAOYSA-N
MW1403.20 g/mol
LogP12.14
Rot. Bonds14

About 2-[(1-tert-butyl-2,3-dihydrotetrazol-5-yl)-(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline;2-[(1-tert-butyltetrazol-5-yl)-(2-ethoxyphenyl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[3,4-dihydro-1H-isoquinolin-2-yl(2H-tetrazol-5-yl)methyl]aniline;2-[3,4-dihydro-1H-isoquinolin-2-yl(2H-tetrazol-5-yl)methyl]phenol

2-[(1-tert-butyl-2,3-dihydrotetrazol-5-yl)-(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline;2-[(1-tert-butyltetrazol-5-yl)-(2-ethoxyphenyl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[3,4-dihydro-1H-isoquinolin-2-yl(2H-tetrazol-5-yl)methyl]aniline;2-[3,4-dihydro-1H-isoquinolin-2-yl(2H-tetrazol-5-yl)methyl]phenol (PubChem CID 161422710) has the molecular formula C79H92ClN21O2 and a molecular weight of 1403.20 g/mol. Its IUPAC name is 2-[(1-tert-butyl-2,3-dihydrotetrazol-5-yl)-(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline;2-[(1-tert-butyltetrazol-5-yl)-(2-ethoxyphenyl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[3,4-dihydro-1H-isoquinolin-2-yl(2H-tetrazol-5-yl)methyl]aniline;2-[3,4-dihydro-1H-isoquinolin-2-yl(2H-tetrazol-5-yl)methyl]phenol.

Molecular Properties

Compound Name2-[(1-tert-butyl-2,3-dihydrotetrazol-5-yl)-(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline;2-[(1-tert-butyltetrazol-5-yl)-(2-ethoxyphenyl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[3,4-dihydro-1H-isoquinolin-2-yl(2H-tetrazol-5-yl)methyl]aniline;2-[3,4-dihydro-1H-isoquinolin-2-yl(2H-tetrazol-5-yl)methyl]phenol
PubChem CID161422710
Molecular FormulaC79H92ClN21O2
Molecular Weight1403.20 g/mol
Exact Mass1401.74
IUPAC Name2-[(1-tert-butyl-2,3-dihydrotetrazol-5-yl)-(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline;2-[(1-tert-butyltetrazol-5-yl)-(2-ethoxyphenyl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[3,4-dihydro-1H-isoquinolin-2-yl(2H-tetrazol-5-yl)methyl]aniline;2-[3,4-dihydro-1H-isoquinolin-2-yl(2H-tetrazol-5-yl)methyl]phenol
SMILESCCOc1ccccc1C(c1nnnn1C(C)(C)C)N1CCc2ccc(Cl)cc2C1.Cc1ccccc1C(C1=NNNN1C(C)(C)C)N1CCc2ccccc2C1.Nc1ccccc1C(c1nn[nH]n1)N1CCc2ccccc2C1.Oc1ccccc1C(c1nn[nH]n1)N1CCc2ccccc2C1
InChIInChI=1S/C23H28ClN5O.C22H29N5.C17H18N6.C17H17N5O/c1-5-30-20-9-7-6-8-19(20)21(22-25-26-27-29(22)23(2,3)4)28-13-12-16-10-11-18(24)14-17(16)15-28;1-16-9-5-8-12-19(16)20(21-23-24-25-27(21)22(2,3)4)26-14-13-17-10-6-7-11-18(17)15-26;18-15-8-4-3-7-14(15)16(17-19-21-22-20-17)23-10-9-12-5-1-2-6-13(12)11-23;23-15-8-4-3-7-14(15)16(17-18-20-21-19-17)22-10-9-12-5-1-2-6-13(12)11-22/h6-11,14,21H,5,12-13,15H2,1-4H3;5-12,20,24-25H,13-15H2,1-4H3;1-8,16H,9-11,18H2,(H,19,20,21,22);1-8,16,23H,9-11H2,(H,18,19,20,21)
InChIKeyVWYIKJZAYGICBK-UHFFFAOYSA-N
XLogP12.14
TPSA260.62 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001403.20
LogP ≤ 512.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[(1-tert-butyl-2,3-dihydrotetrazol-5-yl)-(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline;2-[(1-tert-butyltetrazol-5-yl)-(2-ethoxyphenyl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[3,4-dihydro-1H-isoquinolin-2-yl(2H-tetrazol-5-yl)methyl]aniline;2-[3,4-dihydro-1H-isoquinolin-2-yl(2H-tetrazol-5-yl)methyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-tert-butyl-2,3-dihydrotetrazol-5-yl)-(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline;2-[(1-tert-butyltetrazol-5-yl)-(2-ethoxyphenyl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[3,4-dihydro-1H-isoquinolin-2-yl(2H-tetrazol-5-yl)methyl]aniline;2-[3,4-dihydro-1H-isoquinolin-2-yl(2H-tetrazol-5-yl)methyl]phenol?
The IUPAC name of 2-[(1-tert-butyl-2,3-dihydrotetrazol-5-yl)-(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline;2-[(1-tert-butyltetrazol-5-yl)-(2-ethoxyphenyl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[3,4-dihydro-1H-isoquinolin-2-yl(2H-tetrazol-5-yl)methyl]aniline;2-[3,4-dihydro-1H-isoquinolin-2-yl(2H-tetrazol-5-yl)methyl]phenol (CID 161422710) is 2-[(1-tert-butyl-2,3-dihydrotetrazol-5-yl)-(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline;2-[(1-tert-butyltetrazol-5-yl)-(2-ethoxyphenyl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[3,4-dihydro-1H-isoquinolin-2-yl(2H-tetrazol-5-yl)methyl]aniline;2-[3,4-dihydro-1H-isoquinolin-2-yl(2H-tetrazol-5-yl)methyl]phenol.
What is the SMILES notation for 2-[(1-tert-butyl-2,3-dihydrotetrazol-5-yl)-(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline;2-[(1-tert-butyltetrazol-5-yl)-(2-ethoxyphenyl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[3,4-dihydro-1H-isoquinolin-2-yl(2H-tetrazol-5-yl)methyl]aniline;2-[3,4-dihydro-1H-isoquinolin-2-yl(2H-tetrazol-5-yl)methyl]phenol?
The canonical SMILES for 2-[(1-tert-butyl-2,3-dihydrotetrazol-5-yl)-(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline;2-[(1-tert-butyltetrazol-5-yl)-(2-ethoxyphenyl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[3,4-dihydro-1H-isoquinolin-2-yl(2H-tetrazol-5-yl)methyl]aniline;2-[3,4-dihydro-1H-isoquinolin-2-yl(2H-tetrazol-5-yl)methyl]phenol is CCOc1ccccc1C(c1nnnn1C(C)(C)C)N1CCc2ccc(Cl)cc2C1.Cc1ccccc1C(C1=NNNN1C(C)(C)C)N1CCc2ccccc2C1.Nc1ccccc1C(c1nn[nH]n1)N1CCc2ccccc2C1.Oc1ccccc1C(c1nn[nH]n1)N1CCc2ccccc2C1.
What is the InChIKey of 2-[(1-tert-butyl-2,3-dihydrotetrazol-5-yl)-(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline;2-[(1-tert-butyltetrazol-5-yl)-(2-ethoxyphenyl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[3,4-dihydro-1H-isoquinolin-2-yl(2H-tetrazol-5-yl)methyl]aniline;2-[3,4-dihydro-1H-isoquinolin-2-yl(2H-tetrazol-5-yl)methyl]phenol?
The InChIKey is VWYIKJZAYGICBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O.C22H29N5.C17H18N6.C17H17N5O/c1-5-30-20-9-7-6-8-19(20)21(22-25-26-27-29(22)23(2,3)4)28-13-12-16-10-11-18(24)14-17(16)15-28;1-16-9-5-8-12-19(16)20(21-23-24-25-27(21)22(2,3)4)26-14-13-17-10-6-7-11-18(17)15-26;18-15-8-4-3-7-14(15)16(17-19-21-22-20-17)23-10-9-12-5-1-2-6-13(12)11-23;23-15-8-4-3-7-14(15)16(17-18-20-21-19-17)22-10-9-12-5-1-2-6-13(12)11-22/h6-11,14,21H,5,12-13,15H2,1-4H3;5-12,20,24-25H,13-15H2,1-4H3;1-8,16H,9-11,18H2,(H,19,20,21,22);1-8,16,23H,9-11H2,(H,18,19,20,21).
What are the key properties of 2-[(1-tert-butyl-2,3-dihydrotetrazol-5-yl)-(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline;2-[(1-tert-butyltetrazol-5-yl)-(2-ethoxyphenyl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[3,4-dihydro-1H-isoquinolin-2-yl(2H-tetrazol-5-yl)methyl]aniline;2-[3,4-dihydro-1H-isoquinolin-2-yl(2H-tetrazol-5-yl)methyl]phenol?
2-[(1-tert-butyl-2,3-dihydrotetrazol-5-yl)-(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline;2-[(1-tert-butyltetrazol-5-yl)-(2-ethoxyphenyl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[3,4-dihydro-1H-isoquinolin-2-yl(2H-tetrazol-5-yl)methyl]aniline;2-[3,4-dihydro-1H-isoquinolin-2-yl(2H-tetrazol-5-yl)methyl]phenol has a molecular weight of 1403.20 g/mol, XLogP of 12.14, 14 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-tert-butyl-2,3-dihydrotetrazol-5-yl)-(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline;2-[(1-tert-butyltetrazol-5-yl)-(2-ethoxyphenyl)methyl]-7-chloro-3,4-dihydro-1H-isoquinoline;2-[3,4-dihydro-1H-isoquinolin-2-yl(2H-tetrazol-5-yl)methyl]aniline;2-[3,4-dihydro-1H-isoquinolin-2-yl(2H-tetrazol-5-yl)methyl]phenol is sourced from PubChem (CID 161422710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).