2-[(R)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline

C27H29N5O2 — CID 1433706

IUPAC2-[(R)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc([C@H](c2nnnn2CCc2ccccc2)N2CCc3ccccc3C2)cc1OC
InChIInChI=1S/C27H29N5O2/c1-33-24-13-12-22(18-25(24)34-2)26(31-16-15-21-10-6-7-11-23(21)19-31)27-28-29-30-32(27)17-14-20-8-4-3-5-9-20/h3-13,18,26H,14-17,19H2,1-2H3/t26-/m1/s1
InChIKeySCRDLHQQZBDDOF-AREMUKBSSA-N
MW455.56 g/mol
LogP4.08
Rot. Bonds8

About 2-[(R)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline

2-[(R)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 1433706) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-[(R)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[(R)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID1433706
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name2-[(R)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc([C@H](c2nnnn2CCc2ccccc2)N2CCc3ccccc3C2)cc1OC
InChIInChI=1S/C27H29N5O2/c1-33-24-13-12-22(18-25(24)34-2)26(31-16-15-21-10-6-7-11-23(21)19-31)27-28-29-30-32(27)17-14-20-8-4-3-5-9-20/h3-13,18,26H,14-17,19H2,1-2H3/t26-/m1/s1
InChIKeySCRDLHQQZBDDOF-AREMUKBSSA-N
XLogP4.08
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(R)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

4-[3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-2-methoxyphenol
CID 3201686
2-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 1433685
2-[(4-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 3201650
1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-methylpiperazine
CID 7206217
1-[(S)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine
CID 1449160
2-[(1S)-2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]-3,4-dihydro-1H-isoquinoline
CID 1454839
2-[(S)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 1433680
2-[(S)-(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 7382969
2-[(R)-(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 7383007
1-benzyl-4-[(R)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazine
CID 51625873
1-[(R)-(4-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-4-phenylpiperazine
CID 1449129
2-[(2,5-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 3201669

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[(R)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline (CID 1433706) is 2-[(R)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[(R)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[(R)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline is COc1ccc([C@H](c2nnnn2CCc2ccccc2)N2CCc3ccccc3C2)cc1OC.
What is the InChIKey of 2-[(R)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is SCRDLHQQZBDDOF-AREMUKBSSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-33-24-13-12-22(18-25(24)34-2)26(31-16-15-21-10-6-7-11-23(21)19-31)27-28-29-30-32(27)17-14-20-8-4-3-5-9-20/h3-13,18,26H,14-17,19H2,1-2H3/t26-/m1/s1.
What are the key properties of 2-[(R)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline?
2-[(R)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 455.56 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 1433706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).