4-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N,N-dimethylaniline

C23H30N6 — CID 1433666

IUPAC4-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc([C@@H](c2nnnn2C(C)(C)C)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C23H30N6/c1-23(2,3)29-22(24-25-26-29)21(18-10-12-20(13-11-18)27(4)5)28-15-14-17-8-6-7-9-19(17)16-28/h6-13,21H,14-16H2,1-5H3/t21-/m0/s1
InChIKeyAAFZDYDDZPHGMB-NRFANRHFSA-N
MW390.54 g/mol
LogP3.64
Rot. Bonds4

About 4-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N,N-dimethylaniline

4-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N,N-dimethylaniline (PubChem CID 1433666) has the molecular formula C23H30N6 and a molecular weight of 390.54 g/mol. Its IUPAC name is 4-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N,N-dimethylaniline
PubChem CID1433666
Molecular FormulaC23H30N6
Molecular Weight390.54 g/mol
Exact Mass390.25
IUPAC Name4-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc([C@@H](c2nnnn2C(C)(C)C)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C23H30N6/c1-23(2,3)29-22(24-25-26-29)21(18-10-12-20(13-11-18)27(4)5)28-15-14-17-8-6-7-9-19(17)16-28/h6-13,21H,14-16H2,1-5H3/t21-/m0/s1
InChIKeyAAFZDYDDZPHGMB-NRFANRHFSA-N
XLogP3.64
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.54
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 4-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N,N-dimethylaniline with MolForge

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Related Compounds

2-[(1-tert-butyltetrazol-5-yl)-(furan-2-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 118110398
2-[(1-tert-butyltetrazol-5-yl)-(2-methylthiophen-3-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 118110390
4-[(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N,N-dimethylaniline
CID 3208928
3-[(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3150253
7-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1373784
[4-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 1443911
2-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]-3,4-dihydro-1H-isoquinoline
CID 3193383
1-[(R)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-phenylpiperazine
CID 1443802
1-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-methylpiperazine
CID 3201741
1-[(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-methylpiperidine;hydrochloride
CID 6603424
2-[(R)-(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 7383007
2-[(S)-(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 7382969

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N,N-dimethylaniline (CID 1433666) is 4-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N,N-dimethylaniline is CN(C)c1ccc([C@@H](c2nnnn2C(C)(C)C)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 4-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N,N-dimethylaniline?
The InChIKey is AAFZDYDDZPHGMB-NRFANRHFSA-N. The full InChI is InChI=1S/C23H30N6/c1-23(2,3)29-22(24-25-26-29)21(18-10-12-20(13-11-18)27(4)5)28-15-14-17-8-6-7-9-19(17)16-28/h6-13,21H,14-16H2,1-5H3/t21-/m0/s1.
What are the key properties of 4-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N,N-dimethylaniline?
4-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N,N-dimethylaniline has a molecular weight of 390.54 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N,N-dimethylaniline is sourced from PubChem (CID 1433666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).