N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-nitrobenzamide;dihydrochloride

C23H30Cl2N4O3 — CID 139703058

IUPACN-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-nitrobenzamide;dihydrochloride
SMILESCl.Cl.O=C(NCCCCN1CCN2c3ccccc3CCC2C1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H28N4O3.2ClH/c28-23(19-8-10-20(11-9-19)27(29)30)24-13-3-4-14-25-15-16-26-21(17-25)12-7-18-5-1-2-6-22(18)26;;/h1-2,5-6,8-11,21H,3-4,7,12-17H2,(H,24,28);2*1H
InChIKeyVZOCIGCCRUJFPB-UHFFFAOYSA-N
MW481.42 g/mol
LogP4.09
Rot. Bonds7

About N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-nitrobenzamide;dihydrochloride

N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-nitrobenzamide;dihydrochloride (PubChem CID 139703058) has the molecular formula C23H30Cl2N4O3 and a molecular weight of 481.42 g/mol. Its IUPAC name is N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-nitrobenzamide;dihydrochloride.

Molecular Properties

Compound NameN-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-nitrobenzamide;dihydrochloride
PubChem CID139703058
Molecular FormulaC23H30Cl2N4O3
Molecular Weight481.42 g/mol
Exact Mass480.17
IUPAC NameN-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-nitrobenzamide;dihydrochloride
SMILESCl.Cl.O=C(NCCCCN1CCN2c3ccccc3CCC2C1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H28N4O3.2ClH/c28-23(19-8-10-20(11-9-19)27(29)30)24-13-3-4-14-25-15-16-26-21(17-25)12-7-18-5-1-2-6-22(18)26;;/h1-2,5-6,8-11,21H,3-4,7,12-17H2,(H,24,28);2*1H
InChIKeyVZOCIGCCRUJFPB-UHFFFAOYSA-N
XLogP4.09
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.42
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-fluorobenzamide
CID 139703046
N-[4-[(4aR)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]naphthalene-2-carboxamide
CID 11464115
N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-2,6-difluorobenzamide;hydrochloride
CID 139703055
N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-3-methylthiophene-2-carboxamide;hydrochloride
CID 139703041
N-[4-[(4aS)-8-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]naphthalene-2-carboxamide
CID 11201601
N-[2-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl]-2,4-difluorobenzamide
CID 139703076
N-[2-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl]-3-methylthiophene-2-carboxamide
CID 139703064
N-[4-[(4aS)-10-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl]butyl]naphthalene-2-carboxamide
CID 11775107
4-(4-nitrophenyl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]benzamide
CID 126577390
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 4840906
N-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]-4-nitrobenzamide
CID 22322246
2-[2-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)ethyl]isoindole-1,3-dione
CID 139703019

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-nitrobenzamide;dihydrochloride?
The IUPAC name of N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-nitrobenzamide;dihydrochloride (CID 139703058) is N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-nitrobenzamide;dihydrochloride.
What is the SMILES notation for N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-nitrobenzamide;dihydrochloride?
The canonical SMILES for N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-nitrobenzamide;dihydrochloride is Cl.Cl.O=C(NCCCCN1CCN2c3ccccc3CCC2C1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-nitrobenzamide;dihydrochloride?
The InChIKey is VZOCIGCCRUJFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3.2ClH/c28-23(19-8-10-20(11-9-19)27(29)30)24-13-3-4-14-25-15-16-26-21(17-25)12-7-18-5-1-2-6-22(18)26;;/h1-2,5-6,8-11,21H,3-4,7,12-17H2,(H,24,28);2*1H.
What are the key properties of N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-nitrobenzamide;dihydrochloride?
N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-nitrobenzamide;dihydrochloride has a molecular weight of 481.42 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]-4-nitrobenzamide;dihydrochloride is sourced from PubChem (CID 139703058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).