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

C24H23ClN4O4 — CID 93118866

IUPAC(4aS,5S)-3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESO=C(NCc1ccco1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccc(Cl)cc3)C[C@H]12
InChIInChI=1S/C24H23ClN4O4/c25-17-3-5-18(6-4-17)27-9-10-28-22-8-7-19(29(31)32)12-16(22)13-21(23(28)15-27)24(30)26-14-20-2-1-11-33-20/h1-8,11-12,21,23H,9-10,13-15H2,(H,26,30)/t21-,23+/m0/s1
InChIKeyYLKSHSHKZZQHAL-JTHBVZDNSA-N
MW466.93 g/mol
LogP4.03
Rot. Bonds5

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

(4aS,5S)-3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 93118866) has the molecular formula C24H23ClN4O4 and a molecular weight of 466.93 g/mol. Its IUPAC name is (4aS,5S)-3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aS,5S)-3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID93118866
Molecular FormulaC24H23ClN4O4
Molecular Weight466.93 g/mol
Exact Mass466.14
IUPAC Name(4aS,5S)-3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESO=C(NCc1ccco1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccc(Cl)cc3)C[C@H]12
InChIInChI=1S/C24H23ClN4O4/c25-17-3-5-18(6-4-17)27-9-10-28-22-8-7-19(29(31)32)12-16(22)13-21(23(28)15-27)24(30)26-14-20-2-1-11-33-20/h1-8,11-12,21,23H,9-10,13-15H2,(H,26,30)/t21-,23+/m0/s1
InChIKeyYLKSHSHKZZQHAL-JTHBVZDNSA-N
XLogP4.03
TPSA91.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.93
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(furan-2-ylmethyl)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42800803
N-(furan-2-ylmethyl)-3-(4-methylphenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42800854
(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)-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
3-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42800963
(4aS,5R)-N-(furan-2-ylmethyl)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 31848552
(4aR,5R)-3-(4-chlorophenyl)-N-(2-methoxyethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732211
(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
3-(3-chlorophenyl)-8-nitro-N-(pyridin-2-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42800793
(4aR,5R)-3-(4-chlorophenyl)-8-nitro-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728803
(4aS,5S)-8-nitro-3-phenyl-N-prop-2-enyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119192
(4aR,5S)-8-nitro-3-phenyl-N-(2-phenylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732534

Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (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) is (4aS,5S)-3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aS,5S)-3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aS,5S)-3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is O=C(NCc1ccco1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccc(Cl)cc3)C[C@H]12.
What is the InChIKey of (4aS,5S)-3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is YLKSHSHKZZQHAL-JTHBVZDNSA-N. The full InChI is InChI=1S/C24H23ClN4O4/c25-17-3-5-18(6-4-17)27-9-10-28-22-8-7-19(29(31)32)12-16(22)13-21(23(28)15-27)24(30)26-14-20-2-1-11-33-20/h1-8,11-12,21,23H,9-10,13-15H2,(H,26,30)/t21-,23+/m0/s1.
What are the key properties of (4aS,5S)-3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aS,5S)-3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 466.93 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 93118866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).