(7R,11bS)-2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;(2R,3R)-2,3-dibenzoyloxybutanedioic acid;2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline

C56H58N4O8 — CID 88654143

IUPAC(7R,11bS)-2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;(2R,3R)-2,3-dibenzoyloxybutanedioic acid;2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline
SMILESCN1CCN2CC(c3ccccc3)c3ccccc3C2C1.CN1CCN2C[C@H](c3ccccc3)c3ccccc3[C@H]2C1.O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/2C19H22N2.C18H14O8/c2*1-20-11-12-21-13-18(15-7-3-2-4-8-15)16-9-5-6-10-17(16)19(21)14-20;19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12/h2*2-10,18-19H,11-14H2,1H3;1-10,13-14H,(H,19,20)(H,21,22)/t18-,19-;;13-,14-/m1.1/s1
InChIKeySTFQRRAGCBQKFH-ZOWXJDAWSA-N
MW915.10 g/mol
LogP7.85
Rot. Bonds9

About (7R,11bS)-2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;(2R,3R)-2,3-dibenzoyloxybutanedioic acid;2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline

(7R,11bS)-2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;(2R,3R)-2,3-dibenzoyloxybutanedioic acid;2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline (PubChem CID 88654143) has the molecular formula C56H58N4O8 and a molecular weight of 915.10 g/mol. Its IUPAC name is (7R,11bS)-2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;(2R,3R)-2,3-dibenzoyloxybutanedioic acid;2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline.

Molecular Properties

Compound Name(7R,11bS)-2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;(2R,3R)-2,3-dibenzoyloxybutanedioic acid;2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline
PubChem CID88654143
Molecular FormulaC56H58N4O8
Molecular Weight915.10 g/mol
Exact Mass914.43
IUPAC Name(7R,11bS)-2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;(2R,3R)-2,3-dibenzoyloxybutanedioic acid;2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline
SMILESCN1CCN2CC(c3ccccc3)c3ccccc3C2C1.CN1CCN2C[C@H](c3ccccc3)c3ccccc3[C@H]2C1.O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/2C19H22N2.C18H14O8/c2*1-20-11-12-21-13-18(15-7-3-2-4-8-15)16-9-5-6-10-17(16)19(21)14-20;19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12/h2*2-10,18-19H,11-14H2,1H3;1-10,13-14H,(H,19,20)(H,21,22)/t18-,19-;;13-,14-/m1.1/s1
InChIKeySTFQRRAGCBQKFH-ZOWXJDAWSA-N
XLogP7.85
TPSA140.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.10
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (7R,11bS)-2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;(2R,3R)-2,3-dibenzoyloxybutanedioic acid;2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline with MolForge

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Related Compounds

(7R,11bR)-2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;dihydrochloride
CID 13457893
2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-10-ol
CID 21292086
(7S,11bR)-2-hexyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;dihydrochloride
CID 13457914
(2R,3R)-2-acetyloxy-3-benzoyloxybutanedioic acid
CID 159363648
(2S,3S)-2-benzoyloxy-3-carboxyoxybutanedioic acid
CID 171380866
(4-methyl-2-phenylpiperazin-1-yl)-phenylmethanone
CID 4069484
1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-4-phenylbutane-1,4-dione
CID 51926961
(7S,11bS)-2-butyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;1-[(7S,11bS)-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl]butan-1-one;dihydrochloride
CID 70423563
[(2S,3S)-2,3-dibenzoyloxy-3-carboxypropanoyl]oxidanium
CID 162457899
2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate
CID 3250275
2-methyl-7-phenyl-3,4,6,7,12,12a-hexahydro-1H-pyrazino[2,1-b][3]benzazepine
CID 15175841
2-benzoyloxy-3-(dimethylaminooxy)butanedioic acid
CID 174297742

Frequently Asked Questions

What is the IUPAC name of (7R,11bS)-2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;(2R,3R)-2,3-dibenzoyloxybutanedioic acid;2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline?
The IUPAC name of (7R,11bS)-2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;(2R,3R)-2,3-dibenzoyloxybutanedioic acid;2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline (CID 88654143) is (7R,11bS)-2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;(2R,3R)-2,3-dibenzoyloxybutanedioic acid;2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline.
What is the SMILES notation for (7R,11bS)-2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;(2R,3R)-2,3-dibenzoyloxybutanedioic acid;2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline?
The canonical SMILES for (7R,11bS)-2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;(2R,3R)-2,3-dibenzoyloxybutanedioic acid;2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline is CN1CCN2CC(c3ccccc3)c3ccccc3C2C1.CN1CCN2C[C@H](c3ccccc3)c3ccccc3[C@H]2C1.O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1.
What is the InChIKey of (7R,11bS)-2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;(2R,3R)-2,3-dibenzoyloxybutanedioic acid;2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline?
The InChIKey is STFQRRAGCBQKFH-ZOWXJDAWSA-N. The full InChI is InChI=1S/2C19H22N2.C18H14O8/c2*1-20-11-12-21-13-18(15-7-3-2-4-8-15)16-9-5-6-10-17(16)19(21)14-20;19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12/h2*2-10,18-19H,11-14H2,1H3;1-10,13-14H,(H,19,20)(H,21,22)/t18-,19-;;13-,14-/m1.1/s1.
What are the key properties of (7R,11bS)-2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;(2R,3R)-2,3-dibenzoyloxybutanedioic acid;2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline?
(7R,11bS)-2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;(2R,3R)-2,3-dibenzoyloxybutanedioic acid;2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline has a molecular weight of 915.10 g/mol, XLogP of 7.85, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,11bS)-2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;(2R,3R)-2,3-dibenzoyloxybutanedioic acid;2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline is sourced from PubChem (CID 88654143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).