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

C24H30ClN5O2 — CID 6603025

IUPAC2-[(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCOc1ccc(C(c2nnnn2C2CCCC2)N2CCc3ccccc3C2)cc1OC.Cl
InChIInChI=1S/C24H29N5O2.ClH/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;1H
InChIKeyHKKHXTBYOCMPPU-UHFFFAOYSA-N
MW455.99 g/mol
LogP4.37
Rot. Bonds6

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

2-[(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 6603025) has the molecular formula C24H30ClN5O2 and a molecular weight of 455.99 g/mol. Its IUPAC name is 2-[(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name2-[(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
PubChem CID6603025
Molecular FormulaC24H30ClN5O2
Molecular Weight455.99 g/mol
Exact Mass455.21
IUPAC Name2-[(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCOc1ccc(C(c2nnnn2C2CCCC2)N2CCc3ccccc3C2)cc1OC.Cl
InChIInChI=1S/C24H29N5O2.ClH/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;1H
InChIKeyHKKHXTBYOCMPPU-UHFFFAOYSA-N
XLogP4.37
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The IUPAC name of 2-[(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 6603025) is 2-[(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride.
What is the SMILES notation for 2-[(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The canonical SMILES for 2-[(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride is COc1ccc(C(c2nnnn2C2CCCC2)N2CCc3ccccc3C2)cc1OC.Cl.
What is the InChIKey of 2-[(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The InChIKey is HKKHXTBYOCMPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2.ClH/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;1H.
What are the key properties of 2-[(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
2-[(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 455.99 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 6603025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).