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

C22H24ClN5 — CID 1433795

IUPAC2-[(S)-(4-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESClc1ccc([C@@H](c2nnnn2C2CCCC2)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H24ClN5/c23-19-11-9-17(10-12-19)21(22-24-25-26-28(22)20-7-3-4-8-20)27-14-13-16-5-1-2-6-18(16)15-27/h1-2,5-6,9-12,20-21H,3-4,7-8,13-15H2/t21-/m0/s1
InChIKeyHWDHTIZWGYDUTQ-NRFANRHFSA-N
MW393.92 g/mol
LogP4.59
Rot. Bonds4

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

2-[(S)-(4-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 1433795) has the molecular formula C22H24ClN5 and a molecular weight of 393.92 g/mol. Its IUPAC name is 2-[(S)-(4-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[(S)-(4-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID1433795
Molecular FormulaC22H24ClN5
Molecular Weight393.92 g/mol
Exact Mass393.17
IUPAC Name2-[(S)-(4-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESClc1ccc([C@@H](c2nnnn2C2CCCC2)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H24ClN5/c23-19-11-9-17(10-12-19)21(22-24-25-26-28(22)20-7-3-4-8-20)27-14-13-16-5-1-2-6-18(16)15-27/h1-2,5-6,9-12,20-21H,3-4,7-8,13-15H2/t21-/m0/s1
InChIKeyHWDHTIZWGYDUTQ-NRFANRHFSA-N
XLogP4.59
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(S)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-3,4-dihydro-1H-isoquinoline
CID 1433537
4-[(1-cyclopentyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenol
CID 645947
2-[(S)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 1433680
1-[(S)-(4-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-4-cyclopentylpiperazine
CID 1443494
4-[(4-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]thiomorpholine
CID 649276
4-[(4-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]thiomorpholine
CID 3193514
2-[(R)-(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 7383007
2-[(R)-(1-cyclopentyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 1433754
1-[(S)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-4-methylpiperazine
CID 858129
2-[(R)-(4-chlorophenyl)-phenylmethyl]-3,4-dihydro-1H-isoquinoline
CID 2576635
1-[(S)-(4-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 1443491
1-[(4-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 3208596

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(4-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[(S)-(4-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline (CID 1433795) is 2-[(S)-(4-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[(S)-(4-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[(S)-(4-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline is Clc1ccc([C@@H](c2nnnn2C2CCCC2)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 2-[(S)-(4-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is HWDHTIZWGYDUTQ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H24ClN5/c23-19-11-9-17(10-12-19)21(22-24-25-26-28(22)20-7-3-4-8-20)27-14-13-16-5-1-2-6-18(16)15-27/h1-2,5-6,9-12,20-21H,3-4,7-8,13-15H2/t21-/m0/s1.
What are the key properties of 2-[(S)-(4-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline?
2-[(S)-(4-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 393.92 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(4-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 1433795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).