6-[[(4-fluorophenyl)methylamino]-(3-oxo-3-piperazin-1-ylpropyl)sulfanylmethyl]-8-hydroxy-5-methoxyquinoline-7-carbaldehyde

C26H29FN4O4S — CID 142886053

IUPAC6-[[(4-fluorophenyl)methylamino]-(3-oxo-3-piperazin-1-ylpropyl)sulfanylmethyl]-8-hydroxy-5-methoxyquinoline-7-carbaldehyde
SMILESCOc1c(C(NCc2ccc(F)cc2)SCCC(=O)N2CCNCC2)c(C=O)c(O)c2ncccc12
InChIInChI=1S/C26H29FN4O4S/c1-35-25-19-3-2-9-29-23(19)24(34)20(16-32)22(25)26(30-15-17-4-6-18(27)7-5-17)36-14-8-21(33)31-12-10-28-11-13-31/h2-7,9,16,26,28,30,34H,8,10-15H2,1H3
InChIKeyYIVWADKLDPOOFX-UHFFFAOYSA-N
MW512.61 g/mol
LogP3.24
Rot. Bonds10

About 6-[[(4-fluorophenyl)methylamino]-(3-oxo-3-piperazin-1-ylpropyl)sulfanylmethyl]-8-hydroxy-5-methoxyquinoline-7-carbaldehyde

6-[[(4-fluorophenyl)methylamino]-(3-oxo-3-piperazin-1-ylpropyl)sulfanylmethyl]-8-hydroxy-5-methoxyquinoline-7-carbaldehyde (PubChem CID 142886053) has the molecular formula C26H29FN4O4S and a molecular weight of 512.61 g/mol. Its IUPAC name is 6-[[(4-fluorophenyl)methylamino]-(3-oxo-3-piperazin-1-ylpropyl)sulfanylmethyl]-8-hydroxy-5-methoxyquinoline-7-carbaldehyde.

Molecular Properties

Compound Name6-[[(4-fluorophenyl)methylamino]-(3-oxo-3-piperazin-1-ylpropyl)sulfanylmethyl]-8-hydroxy-5-methoxyquinoline-7-carbaldehyde
PubChem CID142886053
Molecular FormulaC26H29FN4O4S
Molecular Weight512.61 g/mol
Exact Mass512.19
IUPAC Name6-[[(4-fluorophenyl)methylamino]-(3-oxo-3-piperazin-1-ylpropyl)sulfanylmethyl]-8-hydroxy-5-methoxyquinoline-7-carbaldehyde
SMILESCOc1c(C(NCc2ccc(F)cc2)SCCC(=O)N2CCNCC2)c(C=O)c(O)c2ncccc12
InChIInChI=1S/C26H29FN4O4S/c1-35-25-19-3-2-9-29-23(19)24(34)20(16-32)22(25)26(30-15-17-4-6-18(27)7-5-17)36-14-8-21(33)31-12-10-28-11-13-31/h2-7,9,16,26,28,30,34H,8,10-15H2,1H3
InChIKeyYIVWADKLDPOOFX-UHFFFAOYSA-N
XLogP3.24
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-(1,1-dioxo-1,2,5-thiadiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
CID 10303080
2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]ethylphosphonic acid
CID 71037995
methyl 3-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-methoxypyrrolo[3,4-g]quinolin-6-yl]sulfanylpropanoate
CID 90719015
ethyl N-(7-formyl-8-hydroxy-6-methylquinolin-5-yl)-N-methylcarbamate;1-(4-fluorophenyl)-N-methylmethanamine
CID 143334312
6-ethenyl-N-[2-(4-fluorophenyl)ethyl]-8-hydroxy-5-methoxyquinoline-7-carboxamide
CID 143149286
7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxypyrrolo[3,4-g]quinoline-6,8-dione
CID 10450637
methyl 7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxy-1,6-naphthyridine-5-carboxylate
CID 141443978
5-(1,1-dihydroxy-1,2,5-thiadiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
CID 22346479
3-(2,6-dimethoxyphenoxy)-1-piperazin-1-ylpropan-1-one
CID 39288381
N-[(4-fluorophenyl)methyl]-8-hydroxy-5-(4-methylpiperazin-1-yl)-1,6-naphthyridine-7-carboxamide
CID 15958274
7-[(4-fluorophenyl)methyl]-5-methoxypyrrolo[3,4-g]quinoline-8,9-diol
CID 91489906
3-(4-fluorophenoxy)-1-piperazin-1-ylpropan-1-one
CID 39256403

Frequently Asked Questions

What is the IUPAC name of 6-[[(4-fluorophenyl)methylamino]-(3-oxo-3-piperazin-1-ylpropyl)sulfanylmethyl]-8-hydroxy-5-methoxyquinoline-7-carbaldehyde?
The IUPAC name of 6-[[(4-fluorophenyl)methylamino]-(3-oxo-3-piperazin-1-ylpropyl)sulfanylmethyl]-8-hydroxy-5-methoxyquinoline-7-carbaldehyde (CID 142886053) is 6-[[(4-fluorophenyl)methylamino]-(3-oxo-3-piperazin-1-ylpropyl)sulfanylmethyl]-8-hydroxy-5-methoxyquinoline-7-carbaldehyde.
What is the SMILES notation for 6-[[(4-fluorophenyl)methylamino]-(3-oxo-3-piperazin-1-ylpropyl)sulfanylmethyl]-8-hydroxy-5-methoxyquinoline-7-carbaldehyde?
The canonical SMILES for 6-[[(4-fluorophenyl)methylamino]-(3-oxo-3-piperazin-1-ylpropyl)sulfanylmethyl]-8-hydroxy-5-methoxyquinoline-7-carbaldehyde is COc1c(C(NCc2ccc(F)cc2)SCCC(=O)N2CCNCC2)c(C=O)c(O)c2ncccc12.
What is the InChIKey of 6-[[(4-fluorophenyl)methylamino]-(3-oxo-3-piperazin-1-ylpropyl)sulfanylmethyl]-8-hydroxy-5-methoxyquinoline-7-carbaldehyde?
The InChIKey is YIVWADKLDPOOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O4S/c1-35-25-19-3-2-9-29-23(19)24(34)20(16-32)22(25)26(30-15-17-4-6-18(27)7-5-17)36-14-8-21(33)31-12-10-28-11-13-31/h2-7,9,16,26,28,30,34H,8,10-15H2,1H3.
What are the key properties of 6-[[(4-fluorophenyl)methylamino]-(3-oxo-3-piperazin-1-ylpropyl)sulfanylmethyl]-8-hydroxy-5-methoxyquinoline-7-carbaldehyde?
6-[[(4-fluorophenyl)methylamino]-(3-oxo-3-piperazin-1-ylpropyl)sulfanylmethyl]-8-hydroxy-5-methoxyquinoline-7-carbaldehyde has a molecular weight of 512.61 g/mol, XLogP of 3.24, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4-fluorophenyl)methylamino]-(3-oxo-3-piperazin-1-ylpropyl)sulfanylmethyl]-8-hydroxy-5-methoxyquinoline-7-carbaldehyde is sourced from PubChem (CID 142886053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).