2-ethyl-1-[4-[6-[(6-methoxy-4-methylquinolin-8-yl)amino]hexyl]piperazin-1-yl]butan-1-one;dihydrochloride

C27H44Cl2N4O2 — CID 13077553

IUPAC2-ethyl-1-[4-[6-[(6-methoxy-4-methylquinolin-8-yl)amino]hexyl]piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCCC(CC)C(=O)N1CCN(CCCCCCNc2cc(OC)cc3c(C)ccnc23)CC1.Cl.Cl
InChIInChI=1S/C27H42N4O2.2ClH/c1-5-22(6-2)27(32)31-17-15-30(16-18-31)14-10-8-7-9-12-28-25-20-23(33-4)19-24-21(3)11-13-29-26(24)25;;/h11,13,19-20,22,28H,5-10,12,14-18H2,1-4H3;2*1H
InChIKeyNVHADOHLVDFIAG-UHFFFAOYSA-N
MW527.58 g/mol
LogP5.95
Rot. Bonds12

About 2-ethyl-1-[4-[6-[(6-methoxy-4-methylquinolin-8-yl)amino]hexyl]piperazin-1-yl]butan-1-one;dihydrochloride

2-ethyl-1-[4-[6-[(6-methoxy-4-methylquinolin-8-yl)amino]hexyl]piperazin-1-yl]butan-1-one;dihydrochloride (PubChem CID 13077553) has the molecular formula C27H44Cl2N4O2 and a molecular weight of 527.58 g/mol. Its IUPAC name is 2-ethyl-1-[4-[6-[(6-methoxy-4-methylquinolin-8-yl)amino]hexyl]piperazin-1-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name2-ethyl-1-[4-[6-[(6-methoxy-4-methylquinolin-8-yl)amino]hexyl]piperazin-1-yl]butan-1-one;dihydrochloride
PubChem CID13077553
Molecular FormulaC27H44Cl2N4O2
Molecular Weight527.58 g/mol
Exact Mass526.28
IUPAC Name2-ethyl-1-[4-[6-[(6-methoxy-4-methylquinolin-8-yl)amino]hexyl]piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCCC(CC)C(=O)N1CCN(CCCCCCNc2cc(OC)cc3c(C)ccnc23)CC1.Cl.Cl
InChIInChI=1S/C27H42N4O2.2ClH/c1-5-22(6-2)27(32)31-17-15-30(16-18-31)14-10-8-7-9-12-28-25-20-23(33-4)19-24-21(3)11-13-29-26(24)25;;/h11,13,19-20,22,28H,5-10,12,14-18H2,1-4H3;2*1H
InChIKeyNVHADOHLVDFIAG-UHFFFAOYSA-N
XLogP5.95
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.58
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[4-[6-[(6-methoxy-4-methylquinolin-8-yl)amino]hexyl]piperazin-1-yl]butan-1-one;dihydrochloride?
The IUPAC name of 2-ethyl-1-[4-[6-[(6-methoxy-4-methylquinolin-8-yl)amino]hexyl]piperazin-1-yl]butan-1-one;dihydrochloride (CID 13077553) is 2-ethyl-1-[4-[6-[(6-methoxy-4-methylquinolin-8-yl)amino]hexyl]piperazin-1-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for 2-ethyl-1-[4-[6-[(6-methoxy-4-methylquinolin-8-yl)amino]hexyl]piperazin-1-yl]butan-1-one;dihydrochloride?
The canonical SMILES for 2-ethyl-1-[4-[6-[(6-methoxy-4-methylquinolin-8-yl)amino]hexyl]piperazin-1-yl]butan-1-one;dihydrochloride is CCC(CC)C(=O)N1CCN(CCCCCCNc2cc(OC)cc3c(C)ccnc23)CC1.Cl.Cl.
What is the InChIKey of 2-ethyl-1-[4-[6-[(6-methoxy-4-methylquinolin-8-yl)amino]hexyl]piperazin-1-yl]butan-1-one;dihydrochloride?
The InChIKey is NVHADOHLVDFIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O2.2ClH/c1-5-22(6-2)27(32)31-17-15-30(16-18-31)14-10-8-7-9-12-28-25-20-23(33-4)19-24-21(3)11-13-29-26(24)25;;/h11,13,19-20,22,28H,5-10,12,14-18H2,1-4H3;2*1H.
What are the key properties of 2-ethyl-1-[4-[6-[(6-methoxy-4-methylquinolin-8-yl)amino]hexyl]piperazin-1-yl]butan-1-one;dihydrochloride?
2-ethyl-1-[4-[6-[(6-methoxy-4-methylquinolin-8-yl)amino]hexyl]piperazin-1-yl]butan-1-one;dihydrochloride has a molecular weight of 527.58 g/mol, XLogP of 5.95, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[4-[6-[(6-methoxy-4-methylquinolin-8-yl)amino]hexyl]piperazin-1-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 13077553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).