(3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;(3R,4S)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;ethyl (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;bis(ethyl (3R,4S)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate)

C76H82N10O15 — CID 158624547

About (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;(3R,4S)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;ethyl (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;bis(ethyl (3R,4S)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate)

(3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;(3R,4S)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;ethyl (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;bis(ethyl (3R,4S)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate) (PubChem CID 158624547) has the molecular formula C76H82N10O15 and a molecular weight of 1375.55 g/mol. Its IUPAC name is (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;(3R,4S)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;ethyl (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;bis(ethyl (3R,4S)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate).

Molecular Properties

• Compound Name: (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;(3R,4S)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;ethyl (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;bis(ethyl (3R,4S)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate)
• PubChem CID: 158624547
• Molecular Formula: C76H82N10O15
• Molecular Weight: 1375.55 g/mol
• Exact Mass: 1374.60
• IUPAC Name: (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;(3R,4S)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;ethyl (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;bis(ethyl (3R,4S)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate)
• SMILES: CCOC(=O)c1ccc2cc3n(c2c1)[C@@H](C)[C@@H](C)NC3=O.CCOC(=O)c1ccc2cc3n(c2c1)[C@@H](C)[C@@H](C)NC3=O.CCOC(=O)c1ccc2cc3n(c2c1)[C@H](C)[C@H](C)NC3=O.C[C@@H]1NC(=O)c2cc3ccc(C(=O)O)cc3n2[C@@H]1C.C[C@H]1NC(=O)c2cc3ccc(C(=O)O)cc3n2[C@H]1C
• InChI: InChI=1S/3C16H18N2O3.2C14H14N2O3/c3*1-4-21-16(20)12-6-5-11-7-14-15(19)17-9(2)10(3)18(14)13(11)8-12;2*1-7-8(2)16-11-6-10(14(18)19)4-3-9(11)5-12(16)13(17)15-7/h3*5-10H,4H2,1-3H3,(H,17,19);2*3-8H,1-2H3,(H,15,17)(H,18,19)/t3*9-,10+;2*7-,8+/m11010/s1
• InChIKey: HYKRDEAJROFFLB-RAFJVILFSA-N
• XLogP: 11.60
• TPSA: 323.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1375.55
LogP ≤ 5	11.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;(3R,4S)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;ethyl (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;bis(ethyl (3R,4S)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate)?

The IUPAC name of (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;(3R,4S)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;ethyl (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;bis(ethyl (3R,4S)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate) (CID 158624547) is (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;(3R,4S)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;ethyl (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;bis(ethyl (3R,4S)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate).

What is the SMILES notation for (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;(3R,4S)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;ethyl (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;bis(ethyl (3R,4S)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate)?

The canonical SMILES for (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;(3R,4S)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;ethyl (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;bis(ethyl (3R,4S)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate) is CCOC(=O)c1ccc2cc3n(c2c1)[C@@H](C)[C@@H](C)NC3=O.CCOC(=O)c1ccc2cc3n(c2c1)[C@@H](C)[C@@H](C)NC3=O.CCOC(=O)c1ccc2cc3n(c2c1)[C@H](C)[C@H](C)NC3=O.C[C@@H]1NC(=O)c2cc3ccc(C(=O)O)cc3n2[C@@H]1C.C[C@H]1NC(=O)c2cc3ccc(C(=O)O)cc3n2[C@H]1C.

What is the InChIKey of (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;(3R,4S)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;ethyl (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;bis(ethyl (3R,4S)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate)?

The InChIKey is HYKRDEAJROFFLB-RAFJVILFSA-N. The full InChI is InChI=1S/3C16H18N2O3.2C14H14N2O3/c3*1-4-21-16(20)12-6-5-11-7-14-15(19)17-9(2)10(3)18(14)13(11)8-12;2*1-7-8(2)16-11-6-10(14(18)19)4-3-9(11)5-12(16)13(17)15-7/h3*5-10H,4H2,1-3H3,(H,17,19);2*3-8H,1-2H3,(H,15,17)(H,18,19)/t3*9-,10+;2*7-,8+/m11010/s1.

What are the key properties of (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;(3R,4S)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;ethyl (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;bis(ethyl (3R,4S)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate)?

(3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;(3R,4S)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;ethyl (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;bis(ethyl (3R,4S)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate) has a molecular weight of 1375.55 g/mol, XLogP of 11.60, 8 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;(3R,4S)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylic acid;ethyl (3S,4R)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate;bis(ethyl (3R,4S)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxylate) is sourced from PubChem (CID 158624547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).