[4-[[2-(3-fluorophenyl)tetrazol-5-yl]-hydroxymethyl]-3,3,4-trimethylpiperazin-4-ium-1-yl]-(1-methoxyisoquinolin-3-yl)methanone

C26H29FN7O3+ — CID 123655023

IUPAC[4-[[2-(3-fluorophenyl)tetrazol-5-yl]-hydroxymethyl]-3,3,4-trimethylpiperazin-4-ium-1-yl]-(1-methoxyisoquinolin-3-yl)methanone
SMILESCOc1nc(C(=O)N2CC[N+](C)(C(O)c3nnn(-c4cccc(F)c4)n3)C(C)(C)C2)cc2ccccc12
InChIInChI=1S/C26H29FN7O3/c1-26(2)16-32(24(35)21-14-17-8-5-6-11-20(17)23(28-21)37-4)12-13-34(26,3)25(36)22-29-31-33(30-22)19-10-7-9-18(27)15-19/h5-11,14-15,25,36H,12-13,16H2,1-4H3/q+1
InChIKeySURGNADUMXHKGT-UHFFFAOYSA-N
MW506.56 g/mol
LogP2.73
Rot. Bonds5

About [4-[[2-(3-fluorophenyl)tetrazol-5-yl]-hydroxymethyl]-3,3,4-trimethylpiperazin-4-ium-1-yl]-(1-methoxyisoquinolin-3-yl)methanone

[4-[[2-(3-fluorophenyl)tetrazol-5-yl]-hydroxymethyl]-3,3,4-trimethylpiperazin-4-ium-1-yl]-(1-methoxyisoquinolin-3-yl)methanone (PubChem CID 123655023) has the molecular formula C26H29FN7O3+ and a molecular weight of 506.56 g/mol. Its IUPAC name is [4-[[2-(3-fluorophenyl)tetrazol-5-yl]-hydroxymethyl]-3,3,4-trimethylpiperazin-4-ium-1-yl]-(1-methoxyisoquinolin-3-yl)methanone.

Molecular Properties

Compound Name[4-[[2-(3-fluorophenyl)tetrazol-5-yl]-hydroxymethyl]-3,3,4-trimethylpiperazin-4-ium-1-yl]-(1-methoxyisoquinolin-3-yl)methanone
PubChem CID123655023
Molecular FormulaC26H29FN7O3+
Molecular Weight506.56 g/mol
Exact Mass506.23
IUPAC Name[4-[[2-(3-fluorophenyl)tetrazol-5-yl]-hydroxymethyl]-3,3,4-trimethylpiperazin-4-ium-1-yl]-(1-methoxyisoquinolin-3-yl)methanone
SMILESCOc1nc(C(=O)N2CC[N+](C)(C(O)c3nnn(-c4cccc(F)c4)n3)C(C)(C)C2)cc2ccccc12
InChIInChI=1S/C26H29FN7O3/c1-26(2)16-32(24(35)21-14-17-8-5-6-11-20(17)23(28-21)37-4)12-13-34(26,3)25(36)22-29-31-33(30-22)19-10-7-9-18(27)15-19/h5-11,14-15,25,36H,12-13,16H2,1-4H3/q+1
InChIKeySURGNADUMXHKGT-UHFFFAOYSA-N
XLogP2.73
TPSA106.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(1-methoxyisoquinolin-3-yl)-[4-(methoxymethyl)-4-methylpiperidin-1-yl]methanone
CID 146125418
(1-methoxyisoquinolin-3-yl)-(4-pyrrol-1-ylpiperidin-1-yl)methanone
CID 71935286
(1-methoxyisoquinolin-3-yl)-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-ylmethanone
CID 127918025
(1-methoxyisoquinolin-3-yl)-(3-methoxypiperidin-1-yl)methanone
CID 75419494
(4-fluoro-3-methylphenyl)-[2-[4-(1-methoxyisoquinoline-3-carbonyl)-2,2-dimethylpiperazin-1-yl]-1,2,4-triazol-3-yl]methanone
CID 71603569
(2,4-dimethylpiperazin-1-yl)-(1-methoxyisoquinolin-3-yl)methanone
CID 71877416
N-[1-(1-methoxyisoquinoline-3-carbonyl)piperidin-3-yl]butanamide
CID 60621042
2-[(1-methoxyisoquinoline-3-carbonyl)amino]propanediamide
CID 56820586
(3S)-1-(1-methoxyisoquinoline-3-carbonyl)-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 97007368
[1-(3-fluorophenyl)indazol-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 50840809
N-[(3-fluorophenyl)methyl]-4-[4-(4-methoxyphenyl)piperazin-1-yl]phthalazine-1-carboxamide
CID 42690905
[4-(3-fluorophenoxy)piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone
CID 67168779

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(3-fluorophenyl)tetrazol-5-yl]-hydroxymethyl]-3,3,4-trimethylpiperazin-4-ium-1-yl]-(1-methoxyisoquinolin-3-yl)methanone?
The IUPAC name of [4-[[2-(3-fluorophenyl)tetrazol-5-yl]-hydroxymethyl]-3,3,4-trimethylpiperazin-4-ium-1-yl]-(1-methoxyisoquinolin-3-yl)methanone (CID 123655023) is [4-[[2-(3-fluorophenyl)tetrazol-5-yl]-hydroxymethyl]-3,3,4-trimethylpiperazin-4-ium-1-yl]-(1-methoxyisoquinolin-3-yl)methanone.
What is the SMILES notation for [4-[[2-(3-fluorophenyl)tetrazol-5-yl]-hydroxymethyl]-3,3,4-trimethylpiperazin-4-ium-1-yl]-(1-methoxyisoquinolin-3-yl)methanone?
The canonical SMILES for [4-[[2-(3-fluorophenyl)tetrazol-5-yl]-hydroxymethyl]-3,3,4-trimethylpiperazin-4-ium-1-yl]-(1-methoxyisoquinolin-3-yl)methanone is COc1nc(C(=O)N2CC[N+](C)(C(O)c3nnn(-c4cccc(F)c4)n3)C(C)(C)C2)cc2ccccc12.
What is the InChIKey of [4-[[2-(3-fluorophenyl)tetrazol-5-yl]-hydroxymethyl]-3,3,4-trimethylpiperazin-4-ium-1-yl]-(1-methoxyisoquinolin-3-yl)methanone?
The InChIKey is SURGNADUMXHKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN7O3/c1-26(2)16-32(24(35)21-14-17-8-5-6-11-20(17)23(28-21)37-4)12-13-34(26,3)25(36)22-29-31-33(30-22)19-10-7-9-18(27)15-19/h5-11,14-15,25,36H,12-13,16H2,1-4H3/q+1.
What are the key properties of [4-[[2-(3-fluorophenyl)tetrazol-5-yl]-hydroxymethyl]-3,3,4-trimethylpiperazin-4-ium-1-yl]-(1-methoxyisoquinolin-3-yl)methanone?
[4-[[2-(3-fluorophenyl)tetrazol-5-yl]-hydroxymethyl]-3,3,4-trimethylpiperazin-4-ium-1-yl]-(1-methoxyisoquinolin-3-yl)methanone has a molecular weight of 506.56 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(3-fluorophenyl)tetrazol-5-yl]-hydroxymethyl]-3,3,4-trimethylpiperazin-4-ium-1-yl]-(1-methoxyisoquinolin-3-yl)methanone is sourced from PubChem (CID 123655023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).