[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride

C17H23Cl2N7O2 — CID 120996324

IUPAC[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
SMILESCOc1cc(-n2cnnn2)c(Cl)cc1C(=O)N1CCC(N2CCNCC2)C1.Cl
InChIInChI=1S/C17H22ClN7O2.ClH/c1-27-16-9-15(25-11-20-21-22-25)14(18)8-13(16)17(26)24-5-2-12(10-24)23-6-3-19-4-7-23;/h8-9,11-12,19H,2-7,10H2,1H3;1H
InChIKeyHZUPIPPPENVASV-UHFFFAOYSA-N
MW428.32 g/mol
LogP0.87
Rot. Bonds4

About [5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride

[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride (PubChem CID 120996324) has the molecular formula C17H23Cl2N7O2 and a molecular weight of 428.32 g/mol. Its IUPAC name is [5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
PubChem CID120996324
Molecular FormulaC17H23Cl2N7O2
Molecular Weight428.32 g/mol
Exact Mass427.13
IUPAC Name[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
SMILESCOc1cc(-n2cnnn2)c(Cl)cc1C(=O)N1CCC(N2CCNCC2)C1.Cl
InChIInChI=1S/C17H22ClN7O2.ClH/c1-27-16-9-15(25-11-20-21-22-25)14(18)8-13(16)17(26)24-5-2-12(10-24)23-6-3-19-4-7-23;/h8-9,11-12,19H,2-7,10H2,1H3;1H
InChIKeyHZUPIPPPENVASV-UHFFFAOYSA-N
XLogP0.87
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(4,5-dichloro-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996486
[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-(2-methylmorpholin-4-yl)methanone
CID 131960710
(3-piperazin-1-ylpyrrolidin-1-yl)-(2,4,5-trimethoxyphenyl)methanone
CID 120997118
[4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-cyclobutylmethanone
CID 56512126
[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119396075
[4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 55774799
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]methanone
CID 120809267
(4-bromo-2-methoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994588
[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 87000792
4-methoxy-3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide;hydrochloride
CID 120994866
4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide
CID 55970735
[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 55791493

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The IUPAC name of [5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride (CID 120996324) is [5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride.
What is the SMILES notation for [5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The canonical SMILES for [5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride is COc1cc(-n2cnnn2)c(Cl)cc1C(=O)N1CCC(N2CCNCC2)C1.Cl.
What is the InChIKey of [5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The InChIKey is HZUPIPPPENVASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN7O2.ClH/c1-27-16-9-15(25-11-20-21-22-25)14(18)8-13(16)17(26)24-5-2-12(10-24)23-6-3-19-4-7-23;/h8-9,11-12,19H,2-7,10H2,1H3;1H.
What are the key properties of [5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride has a molecular weight of 428.32 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 120996324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).