N-(furan-2-ylmethyl)-3-(4-methylphenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C25H26N4O4 — CID 42800854

IUPACN-(furan-2-ylmethyl)-3-(4-methylphenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCc1ccc(N2CCN3c4ccc([N+](=O)[O-])cc4CC(C(=O)NCc4ccco4)C3C2)cc1
InChIInChI=1S/C25H26N4O4/c1-17-4-6-19(7-5-17)27-10-11-28-23-9-8-20(29(31)32)13-18(23)14-22(24(28)16-27)25(30)26-15-21-3-2-12-33-21/h2-9,12-13,22,24H,10-11,14-16H2,1H3,(H,26,30)
InChIKeyVFEUQXNMDOMHCZ-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.68
Rot. Bonds5

About N-(furan-2-ylmethyl)-3-(4-methylphenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

N-(furan-2-ylmethyl)-3-(4-methylphenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 42800854) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-3-(4-methylphenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-3-(4-methylphenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID42800854
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC NameN-(furan-2-ylmethyl)-3-(4-methylphenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCc1ccc(N2CCN3c4ccc([N+](=O)[O-])cc4CC(C(=O)NCc4ccco4)C3C2)cc1
InChIInChI=1S/C25H26N4O4/c1-17-4-6-19(7-5-17)27-10-11-28-23-9-8-20(29(31)32)13-18(23)14-22(24(28)16-27)25(30)26-15-21-3-2-12-33-21/h2-9,12-13,22,24H,10-11,14-16H2,1H3,(H,26,30)
InChIKeyVFEUQXNMDOMHCZ-UHFFFAOYSA-N
XLogP3.68
TPSA91.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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

(4aS,5S)-3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118866
N-(furan-2-ylmethyl)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42800803
(4aR,5R)-3-(2-chlorophenyl)-N-(furan-2-ylmethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728312
(4aS,5R)-N-(furan-2-ylmethyl)-3-(4-methylphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98623644
(4aR,5R)-N-[(3-fluorophenyl)methyl]-3-(4-methylphenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732547
(4aS,5S)-3-(4-methylphenyl)-8-nitro-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98623484
(4aS,5R)-N-(furan-2-ylmethyl)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 31848552
(4aS,5R)-3-[(4-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118912
(4aR,5S)-N-(3-methylbutyl)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732564
(4aR,5S)-N-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119171
(4aR,5R)-N-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98623459
3-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42800963

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-3-(4-methylphenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of N-(furan-2-ylmethyl)-3-(4-methylphenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 42800854) is N-(furan-2-ylmethyl)-3-(4-methylphenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-3-(4-methylphenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for N-(furan-2-ylmethyl)-3-(4-methylphenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is Cc1ccc(N2CCN3c4ccc([N+](=O)[O-])cc4CC(C(=O)NCc4ccco4)C3C2)cc1.
What is the InChIKey of N-(furan-2-ylmethyl)-3-(4-methylphenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is VFEUQXNMDOMHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-17-4-6-19(7-5-17)27-10-11-28-23-9-8-20(29(31)32)13-18(23)14-22(24(28)16-27)25(30)26-15-21-3-2-12-33-21/h2-9,12-13,22,24H,10-11,14-16H2,1H3,(H,26,30).
What are the key properties of N-(furan-2-ylmethyl)-3-(4-methylphenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
N-(furan-2-ylmethyl)-3-(4-methylphenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 446.51 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-3-(4-methylphenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 42800854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).