[4-[(3-isocyanophenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone

C29H26N4O3S — CID 147586583

IUPAC[4-[(3-isocyanophenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
SMILES[C-]#[N+]c1cccc(CN2CCN(C(=O)c3ccc(CS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c1
InChIInChI=1S/C29H26N4O3S/c1-30-26-8-2-5-23(19-26)20-32-15-17-33(18-16-32)29(34)25-12-10-22(11-13-25)21-37(35,36)27-9-3-6-24-7-4-14-31-28(24)27/h2-14,19H,15-18,20-21H2
InChIKeyFXLMKUFEKXPFJD-UHFFFAOYSA-N
MW510.62 g/mol
LogP4.72
Rot. Bonds6

About [4-[(3-isocyanophenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone

[4-[(3-isocyanophenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone (PubChem CID 147586583) has the molecular formula C29H26N4O3S and a molecular weight of 510.62 g/mol. Its IUPAC name is [4-[(3-isocyanophenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(3-isocyanophenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
PubChem CID147586583
Molecular FormulaC29H26N4O3S
Molecular Weight510.62 g/mol
Exact Mass510.17
IUPAC Name[4-[(3-isocyanophenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
SMILES[C-]#[N+]c1cccc(CN2CCN(C(=O)c3ccc(CS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c1
InChIInChI=1S/C29H26N4O3S/c1-30-26-8-2-5-23(19-26)20-32-15-17-33(18-16-32)29(34)25-12-10-22(11-13-25)21-37(35,36)27-9-3-6-24-7-4-14-31-28(24)27/h2-14,19H,15-18,20-21H2
InChIKeyFXLMKUFEKXPFJD-UHFFFAOYSA-N
XLogP4.72
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 148989727
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 149242846
[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 149221792
[4-[(2-ethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 148859589
tert-butyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate
CID 159932067
cyclohexyl-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]methanone
CID 149279946
phenyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate
CID 159052028
[4-(1-phenylethyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 159349787
[4-(2-methoxyphenyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 158170125
[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 159099032
(3-cyclopropyl-3-hydroxyazetidin-1-yl)-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 161069990
[4-(4-ethylsulfanylphenyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 147841218

Frequently Asked Questions

What is the IUPAC name of [4-[(3-isocyanophenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The IUPAC name of [4-[(3-isocyanophenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone (CID 147586583) is [4-[(3-isocyanophenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone.
What is the SMILES notation for [4-[(3-isocyanophenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The canonical SMILES for [4-[(3-isocyanophenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone is [C-]#[N+]c1cccc(CN2CCN(C(=O)c3ccc(CS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c1.
What is the InChIKey of [4-[(3-isocyanophenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The InChIKey is FXLMKUFEKXPFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O3S/c1-30-26-8-2-5-23(19-26)20-32-15-17-33(18-16-32)29(34)25-12-10-22(11-13-25)21-37(35,36)27-9-3-6-24-7-4-14-31-28(24)27/h2-14,19H,15-18,20-21H2.
What are the key properties of [4-[(3-isocyanophenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
[4-[(3-isocyanophenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone has a molecular weight of 510.62 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-isocyanophenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone is sourced from PubChem (CID 147586583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).