5-(4-hexylpiperazin-1-yl)-2-methylidene-5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,3-diazinane-4,6-dione

C32H39N5O3 — CID 58412574

IUPAC5-(4-hexylpiperazin-1-yl)-2-methylidene-5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,3-diazinane-4,6-dione
SMILESC=C1NC(=O)C(c2ccc(OCc3cc(C)nc4ccccc34)cc2)(N2CCN(CCCCCC)CC2)C(=O)N1
InChIInChI=1S/C32H39N5O3/c1-4-5-6-9-16-36-17-19-37(20-18-36)32(30(38)34-24(3)35-31(32)39)26-12-14-27(15-13-26)40-22-25-21-23(2)33-29-11-8-7-10-28(25)29/h7-8,10-15,21H,3-6,9,16-20,22H2,1-2H3,(H,34,38)(H,35,39)
InChIKeyUXIMNOUVPSTLMR-UHFFFAOYSA-N
MW541.70 g/mol
LogP4.23
Rot. Bonds10

About 5-(4-hexylpiperazin-1-yl)-2-methylidene-5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,3-diazinane-4,6-dione

5-(4-hexylpiperazin-1-yl)-2-methylidene-5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,3-diazinane-4,6-dione (PubChem CID 58412574) has the molecular formula C32H39N5O3 and a molecular weight of 541.70 g/mol. Its IUPAC name is 5-(4-hexylpiperazin-1-yl)-2-methylidene-5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(4-hexylpiperazin-1-yl)-2-methylidene-5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,3-diazinane-4,6-dione
PubChem CID58412574
Molecular FormulaC32H39N5O3
Molecular Weight541.70 g/mol
Exact Mass541.31
IUPAC Name5-(4-hexylpiperazin-1-yl)-2-methylidene-5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,3-diazinane-4,6-dione
SMILESC=C1NC(=O)C(c2ccc(OCc3cc(C)nc4ccccc34)cc2)(N2CCN(CCCCCC)CC2)C(=O)N1
InChIInChI=1S/C32H39N5O3/c1-4-5-6-9-16-36-17-19-37(20-18-36)32(30(38)34-24(3)35-31(32)39)26-12-14-27(15-13-26)40-22-25-21-23(2)33-29-11-8-7-10-28(25)29/h7-8,10-15,21H,3-6,9,16-20,22H2,1-2H3,(H,34,38)(H,35,39)
InChIKeyUXIMNOUVPSTLMR-UHFFFAOYSA-N
XLogP4.23
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.70
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-(hydroxymethyl)propane-1,3-diol;4-[4-[5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2,4,6-trioxo-1,3-diazinan-5-yl]piperazin-1-yl]butanoic acid
CID 70039511
5-(4-benzylpiperazin-1-yl)-5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione;tris(2,2,2-trifluoroacetic acid)
CID 131725112
[4-[(2-methylquinolin-4-yl)methoxy]phenyl] pentanoate
CID 143099066
4-[(2-methylquinolin-4-yl)methoxy]benzoic acid
CID 22032775
2-amino-2-(hydroxymethyl)propane-1,3-diol;N-[[5-(4-methylpiperazin-1-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 70036737
N-[(3S,4S)-1-butyl-4-[2-(hydroxyamino)-2-oxoethyl]pyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 139969121
N-[4-[1-(hydroxyamino)-1-oxopropan-2-yl]-1-propylpiperidin-4-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 18379250
[1,1-dihydroxy-2-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-propan-2-yl-1,4-thiazinan-2-yl] butanoate
CID 91254308
N-[[5-(1-methylpiperidin-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]methyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 10218128
(2S)-2-(4-ethylpiperazin-1-yl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]propanoic acid
CID 67056976
(2S,3R)-6-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-4-oxo-5-azaspiro[2.4]heptane-2-carboxylic acid
CID 25138241
[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methanamine
CID 22148915

Frequently Asked Questions

What is the IUPAC name of 5-(4-hexylpiperazin-1-yl)-2-methylidene-5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(4-hexylpiperazin-1-yl)-2-methylidene-5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,3-diazinane-4,6-dione (CID 58412574) is 5-(4-hexylpiperazin-1-yl)-2-methylidene-5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(4-hexylpiperazin-1-yl)-2-methylidene-5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(4-hexylpiperazin-1-yl)-2-methylidene-5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,3-diazinane-4,6-dione is C=C1NC(=O)C(c2ccc(OCc3cc(C)nc4ccccc34)cc2)(N2CCN(CCCCCC)CC2)C(=O)N1.
What is the InChIKey of 5-(4-hexylpiperazin-1-yl)-2-methylidene-5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,3-diazinane-4,6-dione?
The InChIKey is UXIMNOUVPSTLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O3/c1-4-5-6-9-16-36-17-19-37(20-18-36)32(30(38)34-24(3)35-31(32)39)26-12-14-27(15-13-26)40-22-25-21-23(2)33-29-11-8-7-10-28(25)29/h7-8,10-15,21H,3-6,9,16-20,22H2,1-2H3,(H,34,38)(H,35,39).
What are the key properties of 5-(4-hexylpiperazin-1-yl)-2-methylidene-5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,3-diazinane-4,6-dione?
5-(4-hexylpiperazin-1-yl)-2-methylidene-5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,3-diazinane-4,6-dione has a molecular weight of 541.70 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hexylpiperazin-1-yl)-2-methylidene-5-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1,3-diazinane-4,6-dione is sourced from PubChem (CID 58412574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).