2-[(S)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline

C24H29N5O2 — CID 1433680

IUPAC2-[(S)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc([C@@H](c2nnnn2C2CCCC2)N2CCc3ccccc3C2)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/t23-/m0/s1
InChIKeyXPOYZYMEWNKWMX-QHCPKHFHSA-N
MW419.53 g/mol
LogP3.95
Rot. Bonds6

About 2-[(S)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline

2-[(S)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 1433680) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-[(S)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[(S)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID1433680
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name2-[(S)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc([C@@H](c2nnnn2C2CCCC2)N2CCc3ccccc3C2)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/t23-/m0/s1
InChIKeyXPOYZYMEWNKWMX-QHCPKHFHSA-N
XLogP3.95
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[(R)-(1-cyclopentyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 1433754
2-[(S)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-3,4-dihydro-1H-isoquinoline
CID 1433537
2-[(S)-(4-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 1433795
1-[(1-cyclohexyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-methylpiperazine
CID 3201719
4-[(1-cyclopentyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenol
CID 645947
2-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 1433685
1-[(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-(2-fluorophenyl)piperazine
CID 3208797
2-[(R)-(3,4-dimethoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 1433706
2-[(S)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7382981
1-cyclohexyl-5-[(S)-(2-methoxyphenyl)-pyrrolidin-1-ylmethyl]tetrazole
CID 7436524
1-cyclohexyl-5-[(R)-(2-methoxyphenyl)-pyrrolidin-1-ylmethyl]tetrazole
CID 7436527
1-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-(2-methoxyphenyl)piperazine
CID 1443400

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[(S)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline (CID 1433680) is 2-[(S)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[(S)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[(S)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline is COc1ccc([C@@H](c2nnnn2C2CCCC2)N2CCc3ccccc3C2)cc1OC.
What is the InChIKey of 2-[(S)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is XPOYZYMEWNKWMX-QHCPKHFHSA-N. 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/t23-/m0/s1.
What are the key properties of 2-[(S)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
2-[(S)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 419.53 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 1433680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).