(4aS,5S)-3-benzyl-8-nitro-N-(2-thiophen-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C26H28N4O3S — CID 98754828

IUPAC(4aS,5S)-3-benzyl-8-nitro-N-(2-thiophen-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESO=C(NCCc1cccs1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccccc3)C[C@H]12
InChIInChI=1S/C26H28N4O3S/c31-26(27-11-10-22-7-4-14-34-22)23-16-20-15-21(30(32)33)8-9-24(20)29-13-12-28(18-25(23)29)17-19-5-2-1-3-6-19/h1-9,14-15,23,25H,10-13,16-18H2,(H,27,31)/t23-,25+/m0/s1
InChIKeyDTPBLVIVJKMDQV-UKILVPOCSA-N
MW476.60 g/mol
LogP3.88
Rot. Bonds7

About (4aS,5S)-3-benzyl-8-nitro-N-(2-thiophen-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aS,5S)-3-benzyl-8-nitro-N-(2-thiophen-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 98754828) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is (4aS,5S)-3-benzyl-8-nitro-N-(2-thiophen-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aS,5S)-3-benzyl-8-nitro-N-(2-thiophen-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID98754828
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC Name(4aS,5S)-3-benzyl-8-nitro-N-(2-thiophen-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESO=C(NCCc1cccs1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccccc3)C[C@H]12
InChIInChI=1S/C26H28N4O3S/c31-26(27-11-10-22-7-4-14-34-22)23-16-20-15-21(30(32)33)8-9-24(20)29-13-12-28(18-25(23)29)17-19-5-2-1-3-6-19/h1-9,14-15,23,25H,10-13,16-18H2,(H,27,31)/t23-,25+/m0/s1
InChIKeyDTPBLVIVJKMDQV-UKILVPOCSA-N
XLogP3.88
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 53.88
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

(4aR,5R)-8-nitro-N-(2-thiophen-2-ylethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 93123138
(4aS,5S)-3-benzyl-N-(3-methoxypropyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123166
N-benzyl-3-[(4-chlorophenyl)methyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42800806
(4aS,5S)-8-nitro-N-(2-phenylethyl)-3-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 129426818
(4aS,5R)-3-[(4-fluorophenyl)methyl]-8-nitro-N-(2-pyridin-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118950
(4aR,5S)-3-(2-phenylethyl)-N-(2-thiophen-2-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123658
(4aR,5S)-8-nitro-3-phenyl-N-(2-phenylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732534
3-[(4-fluorophenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42800985
(4aR,5S)-3-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730183
(4aR,5R)-3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728881
(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,5R)-3-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732640

Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-3-benzyl-8-nitro-N-(2-thiophen-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (4aS,5S)-3-benzyl-8-nitro-N-(2-thiophen-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 98754828) is (4aS,5S)-3-benzyl-8-nitro-N-(2-thiophen-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aS,5S)-3-benzyl-8-nitro-N-(2-thiophen-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aS,5S)-3-benzyl-8-nitro-N-(2-thiophen-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is O=C(NCCc1cccs1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccccc3)C[C@H]12.
What is the InChIKey of (4aS,5S)-3-benzyl-8-nitro-N-(2-thiophen-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is DTPBLVIVJKMDQV-UKILVPOCSA-N. The full InChI is InChI=1S/C26H28N4O3S/c31-26(27-11-10-22-7-4-14-34-22)23-16-20-15-21(30(32)33)8-9-24(20)29-13-12-28(18-25(23)29)17-19-5-2-1-3-6-19/h1-9,14-15,23,25H,10-13,16-18H2,(H,27,31)/t23-,25+/m0/s1.
What are the key properties of (4aS,5S)-3-benzyl-8-nitro-N-(2-thiophen-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aS,5S)-3-benzyl-8-nitro-N-(2-thiophen-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 476.60 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-3-benzyl-8-nitro-N-(2-thiophen-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 98754828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).