2-[(S)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium

C24H30N5O2+ — CID 7382981

IUPAC2-[(S)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCOc1ccc([C@@H](c2nnnn2C2CCCC2)[NH+]2CCc3ccccc3C2)cc1OC
InChIInChI=1S/C24H29N5O2/c1-30-21-12-11-18(15-22(21)31-2)23(24-25-26-27-29(24)20-9-5-6-10-20)28-14-13-17-7-3-4-8-19(17)16-28/h3-4,7-8,11-12,15,20,23H,5-6,9-10,13-14,16H2,1-2H3/p+1/t23-/m0/s1
InChIKeyXPOYZYMEWNKWMX-QHCPKHFHSA-O
MW420.54 g/mol
LogP2.54
Rot. Bonds6

About 2-[(S)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium

2-[(S)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium (PubChem CID 7382981) has the molecular formula C24H30N5O2+ and a molecular weight of 420.54 g/mol. Its IUPAC name is 2-[(S)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium.

Molecular Properties

Compound Name2-[(S)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
PubChem CID7382981
Molecular FormulaC24H30N5O2+
Molecular Weight420.54 g/mol
Exact Mass420.24
IUPAC Name2-[(S)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCOc1ccc([C@@H](c2nnnn2C2CCCC2)[NH+]2CCc3ccccc3C2)cc1OC
InChIInChI=1S/C24H29N5O2/c1-30-21-12-11-18(15-22(21)31-2)23(24-25-26-27-29(24)20-9-5-6-10-20)28-14-13-17-7-3-4-8-19(17)16-28/h3-4,7-8,11-12,15,20,23H,5-6,9-10,13-14,16H2,1-2H3/p+1/t23-/m0/s1
InChIKeyXPOYZYMEWNKWMX-QHCPKHFHSA-O
XLogP2.54
TPSA66.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(S)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium with MolForge

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Related Compounds

2-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6985814
2-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7382959
2-[(R)-(3,4-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7382983
2-[(S)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 1433680
2-methoxy-4-[(R)-[1-(2-methoxyethyl)tetrazol-5-yl]-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol
CID 7227021
1-[(1-cyclohexyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-methylpiperazine
CID 3201719
1-[(R)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-4-methylpiperazine-1,4-diium
CID 7383044
1-[(R)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-4-methylpiperidin-1-ium
CID 7382841
1-cyclopentyl-4-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazine-1,4-diium
CID 7383880
1-[(S)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-4-methylpiperidin-1-ium
CID 7382838
1-[(R)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-4-methylpiperidin-1-ium
CID 7382839
1-[(S)-(1-cyclopentyltetrazol-5-yl)-(2-methoxyphenyl)methyl]-4-prop-2-enylpiperazine-1,4-diium
CID 7383893

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
The IUPAC name of 2-[(S)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium (CID 7382981) is 2-[(S)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium.
What is the SMILES notation for 2-[(S)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
The canonical SMILES for 2-[(S)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium is COc1ccc([C@@H](c2nnnn2C2CCCC2)[NH+]2CCc3ccccc3C2)cc1OC.
What is the InChIKey of 2-[(S)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
The InChIKey is XPOYZYMEWNKWMX-QHCPKHFHSA-O. The full InChI is InChI=1S/C24H29N5O2/c1-30-21-12-11-18(15-22(21)31-2)23(24-25-26-27-29(24)20-9-5-6-10-20)28-14-13-17-7-3-4-8-19(17)16-28/h3-4,7-8,11-12,15,20,23H,5-6,9-10,13-14,16H2,1-2H3/p+1/t23-/m0/s1.
What are the key properties of 2-[(S)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
2-[(S)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium has a molecular weight of 420.54 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium is sourced from PubChem (CID 7382981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).