N-[[4-(benzylcarbamoyl)-6-bromoquinolin-2-yl]methyl]-N'-hydroxyheptanediamide

C25H27BrN4O4 — CID 122182521

IUPACN-[[4-(benzylcarbamoyl)-6-bromoquinolin-2-yl]methyl]-N'-hydroxyheptanediamide
SMILESO=C(CCCCCC(=O)NCc1cc(C(=O)NCc2ccccc2)c2cc(Br)ccc2n1)NO
InChIInChI=1S/C25H27BrN4O4/c26-18-11-12-22-20(13-18)21(25(33)28-15-17-7-3-1-4-8-17)14-19(29-22)16-27-23(31)9-5-2-6-10-24(32)30-34/h1,3-4,7-8,11-14,34H,2,5-6,9-10,15-16H2,(H,27,31)(H,28,33)(H,30,32)
InChIKeyYVQOYHIBVPIHCE-UHFFFAOYSA-N
MW527.42 g/mol
LogP4.00
Rot. Bonds11

About N-[[4-(benzylcarbamoyl)-6-bromoquinolin-2-yl]methyl]-N'-hydroxyheptanediamide

N-[[4-(benzylcarbamoyl)-6-bromoquinolin-2-yl]methyl]-N'-hydroxyheptanediamide (PubChem CID 122182521) has the molecular formula C25H27BrN4O4 and a molecular weight of 527.42 g/mol. Its IUPAC name is N-[[4-(benzylcarbamoyl)-6-bromoquinolin-2-yl]methyl]-N'-hydroxyheptanediamide.

Molecular Properties

Compound NameN-[[4-(benzylcarbamoyl)-6-bromoquinolin-2-yl]methyl]-N'-hydroxyheptanediamide
PubChem CID122182521
Molecular FormulaC25H27BrN4O4
Molecular Weight527.42 g/mol
Exact Mass526.12
IUPAC NameN-[[4-(benzylcarbamoyl)-6-bromoquinolin-2-yl]methyl]-N'-hydroxyheptanediamide
SMILESO=C(CCCCCC(=O)NCc1cc(C(=O)NCc2ccccc2)c2cc(Br)ccc2n1)NO
InChIInChI=1S/C25H27BrN4O4/c26-18-11-12-22-20(13-18)21(25(33)28-15-17-7-3-1-4-8-17)14-19(29-22)16-27-23(31)9-5-2-6-10-24(32)30-34/h1,3-4,7-8,11-14,34H,2,5-6,9-10,15-16H2,(H,27,31)(H,28,33)(H,30,32)
InChIKeyYVQOYHIBVPIHCE-UHFFFAOYSA-N
XLogP4.00
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.42
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(benzylcarbamoyl)-6-bromoquinolin-2-yl]methyl]-N'-hydroxyheptanediamide?
The IUPAC name of N-[[4-(benzylcarbamoyl)-6-bromoquinolin-2-yl]methyl]-N'-hydroxyheptanediamide (CID 122182521) is N-[[4-(benzylcarbamoyl)-6-bromoquinolin-2-yl]methyl]-N'-hydroxyheptanediamide.
What is the SMILES notation for N-[[4-(benzylcarbamoyl)-6-bromoquinolin-2-yl]methyl]-N'-hydroxyheptanediamide?
The canonical SMILES for N-[[4-(benzylcarbamoyl)-6-bromoquinolin-2-yl]methyl]-N'-hydroxyheptanediamide is O=C(CCCCCC(=O)NCc1cc(C(=O)NCc2ccccc2)c2cc(Br)ccc2n1)NO.
What is the InChIKey of N-[[4-(benzylcarbamoyl)-6-bromoquinolin-2-yl]methyl]-N'-hydroxyheptanediamide?
The InChIKey is YVQOYHIBVPIHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4O4/c26-18-11-12-22-20(13-18)21(25(33)28-15-17-7-3-1-4-8-17)14-19(29-22)16-27-23(31)9-5-2-6-10-24(32)30-34/h1,3-4,7-8,11-14,34H,2,5-6,9-10,15-16H2,(H,27,31)(H,28,33)(H,30,32).
What are the key properties of N-[[4-(benzylcarbamoyl)-6-bromoquinolin-2-yl]methyl]-N'-hydroxyheptanediamide?
N-[[4-(benzylcarbamoyl)-6-bromoquinolin-2-yl]methyl]-N'-hydroxyheptanediamide has a molecular weight of 527.42 g/mol, XLogP of 4.00, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(benzylcarbamoyl)-6-bromoquinolin-2-yl]methyl]-N'-hydroxyheptanediamide is sourced from PubChem (CID 122182521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).