2-[4-[[7-(hydroxyamino)-2,2-dimethyl-7-oxoheptyl]carbamoyl]phenyl]-N,N'-di(quinolin-8-yl)propanediamide

C37H38N6O5 — CID 123640053

IUPAC2-[4-[[7-(hydroxyamino)-2,2-dimethyl-7-oxoheptyl]carbamoyl]phenyl]-N,N'-di(quinolin-8-yl)propanediamide
SMILESCC(C)(CCCCC(=O)NO)CNC(=O)c1ccc(C(C(=O)Nc2cccc3cccnc23)C(=O)Nc2cccc3cccnc23)cc1
InChIInChI=1S/C37H38N6O5/c1-37(2,20-4-3-15-30(44)43-48)23-40-34(45)27-18-16-24(17-19-27)31(35(46)41-28-13-5-9-25-11-7-21-38-32(25)28)36(47)42-29-14-6-10-26-12-8-22-39-33(26)29/h5-14,16-19,21-22,31,48H,3-4,15,20,23H2,1-2H3,(H,40,45)(H,41,46)(H,42,47)(H,43,44)
InChIKeyYMKXUJZEGOYKQS-UHFFFAOYSA-N
MW646.75 g/mol
LogP5.97
Rot. Bonds13

About 2-[4-[[7-(hydroxyamino)-2,2-dimethyl-7-oxoheptyl]carbamoyl]phenyl]-N,N'-di(quinolin-8-yl)propanediamide

2-[4-[[7-(hydroxyamino)-2,2-dimethyl-7-oxoheptyl]carbamoyl]phenyl]-N,N'-di(quinolin-8-yl)propanediamide (PubChem CID 123640053) has the molecular formula C37H38N6O5 and a molecular weight of 646.75 g/mol. Its IUPAC name is 2-[4-[[7-(hydroxyamino)-2,2-dimethyl-7-oxoheptyl]carbamoyl]phenyl]-N,N'-di(quinolin-8-yl)propanediamide.

Molecular Properties

Compound Name2-[4-[[7-(hydroxyamino)-2,2-dimethyl-7-oxoheptyl]carbamoyl]phenyl]-N,N'-di(quinolin-8-yl)propanediamide
PubChem CID123640053
Molecular FormulaC37H38N6O5
Molecular Weight646.75 g/mol
Exact Mass646.29
IUPAC Name2-[4-[[7-(hydroxyamino)-2,2-dimethyl-7-oxoheptyl]carbamoyl]phenyl]-N,N'-di(quinolin-8-yl)propanediamide
SMILESCC(C)(CCCCC(=O)NO)CNC(=O)c1ccc(C(C(=O)Nc2cccc3cccnc23)C(=O)Nc2cccc3cccnc23)cc1
InChIInChI=1S/C37H38N6O5/c1-37(2,20-4-3-15-30(44)43-48)23-40-34(45)27-18-16-24(17-19-27)31(35(46)41-28-13-5-9-25-11-7-21-38-32(25)28)36(47)42-29-14-6-10-26-12-8-22-39-33(26)29/h5-14,16-19,21-22,31,48H,3-4,15,20,23H2,1-2H3,(H,40,45)(H,41,46)(H,42,47)(H,43,44)
InChIKeyYMKXUJZEGOYKQS-UHFFFAOYSA-N
XLogP5.97
TPSA162.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.75
LogP ≤ 55.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[[7-(hydroxyamino)-2,2-dimethyl-7-oxoheptyl]carbamoyl]phenyl]-N,N'-di(quinolin-8-yl)propanediamide with MolForge

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Related Compounds

N'-hydroxy-N-[4-[1-oxo-1-(quinolin-8-ylamino)propan-2-yl]phenyl]octanediamide
CID 54674804
N-hydroxy-3,3,5,5-tetramethyl-N'-[4-(quinolin-8-ylcarbamoyl)phenyl]heptanediamide
CID 88890911
1-(4-hydroxy-2,2-dimethylpentyl)-3-quinolin-8-ylurea
CID 111473382
4-bromo-N-[2-oxo-2-(quinolin-8-ylamino)ethyl]benzamide
CID 78785378
N-hydroxy-4-[2-oxo-2-(quinolin-8-ylamino)ethyl]benzamide
CID 54674805
N-quinolin-8-ylundecanamide
CID 3567928
4-tert-butyl-N-(quinolin-8-ylcarbamoyl)-N-sulfanylbenzamide
CID 89499160
tert-butyl N-[4-oxo-4-(quinolin-8-ylamino)butyl]carbamate
CID 51217671
N-(8-hydroxy-7-oxooctyl)-4-[2-oxo-2-(quinolin-8-ylamino)ethyl]benzamide
CID 152877752
2,2-dimethyl-N-[2-oxo-2-(quinolin-8-ylamino)ethyl]propanamide
CID 17424107
(2S)-N'-hydroxy-2-[2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoylamino]-N-quinolin-8-yloctanediamide
CID 52948188
9-[4-[2,4-dioxo-1,5-di(quinolin-8-yl)pentan-3-yl]phenyl]-N-hydroxy-9-oxononanamide;methanol;bis(2-methyloxolane)
CID 157245633

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[7-(hydroxyamino)-2,2-dimethyl-7-oxoheptyl]carbamoyl]phenyl]-N,N'-di(quinolin-8-yl)propanediamide?
The IUPAC name of 2-[4-[[7-(hydroxyamino)-2,2-dimethyl-7-oxoheptyl]carbamoyl]phenyl]-N,N'-di(quinolin-8-yl)propanediamide (CID 123640053) is 2-[4-[[7-(hydroxyamino)-2,2-dimethyl-7-oxoheptyl]carbamoyl]phenyl]-N,N'-di(quinolin-8-yl)propanediamide.
What is the SMILES notation for 2-[4-[[7-(hydroxyamino)-2,2-dimethyl-7-oxoheptyl]carbamoyl]phenyl]-N,N'-di(quinolin-8-yl)propanediamide?
The canonical SMILES for 2-[4-[[7-(hydroxyamino)-2,2-dimethyl-7-oxoheptyl]carbamoyl]phenyl]-N,N'-di(quinolin-8-yl)propanediamide is CC(C)(CCCCC(=O)NO)CNC(=O)c1ccc(C(C(=O)Nc2cccc3cccnc23)C(=O)Nc2cccc3cccnc23)cc1.
What is the InChIKey of 2-[4-[[7-(hydroxyamino)-2,2-dimethyl-7-oxoheptyl]carbamoyl]phenyl]-N,N'-di(quinolin-8-yl)propanediamide?
The InChIKey is YMKXUJZEGOYKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N6O5/c1-37(2,20-4-3-15-30(44)43-48)23-40-34(45)27-18-16-24(17-19-27)31(35(46)41-28-13-5-9-25-11-7-21-38-32(25)28)36(47)42-29-14-6-10-26-12-8-22-39-33(26)29/h5-14,16-19,21-22,31,48H,3-4,15,20,23H2,1-2H3,(H,40,45)(H,41,46)(H,42,47)(H,43,44).
What are the key properties of 2-[4-[[7-(hydroxyamino)-2,2-dimethyl-7-oxoheptyl]carbamoyl]phenyl]-N,N'-di(quinolin-8-yl)propanediamide?
2-[4-[[7-(hydroxyamino)-2,2-dimethyl-7-oxoheptyl]carbamoyl]phenyl]-N,N'-di(quinolin-8-yl)propanediamide has a molecular weight of 646.75 g/mol, XLogP of 5.97, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[7-(hydroxyamino)-2,2-dimethyl-7-oxoheptyl]carbamoyl]phenyl]-N,N'-di(quinolin-8-yl)propanediamide is sourced from PubChem (CID 123640053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).