(7S,11bR)-8-methoxy-7-phenyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline

C19H22N2O — CID 70382095

IUPAC(7S,11bR)-8-methoxy-7-phenyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline
SMILESCOc1cccc2c1[C@H](c1ccccc1)CN1CCNC[C@@H]21
InChIInChI=1S/C19H22N2O/c1-22-18-9-5-8-15-17-12-20-10-11-21(17)13-16(19(15)18)14-6-3-2-4-7-14/h2-9,16-17,20H,10-13H2,1H3/t16-,17-/m0/s1
InChIKeyNPFXGTBDJZSPGQ-IRXDYDNUSA-N
MW294.40 g/mol
LogP2.79
Rot. Bonds2

About (7S,11bR)-8-methoxy-7-phenyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline

(7S,11bR)-8-methoxy-7-phenyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline (PubChem CID 70382095) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is (7S,11bR)-8-methoxy-7-phenyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline.

Molecular Properties

Compound Name(7S,11bR)-8-methoxy-7-phenyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline
PubChem CID70382095
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name(7S,11bR)-8-methoxy-7-phenyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline
SMILESCOc1cccc2c1[C@H](c1ccccc1)CN1CCNC[C@@H]21
InChIInChI=1S/C19H22N2O/c1-22-18-9-5-8-15-17-12-20-10-11-21(17)13-16(19(15)18)14-6-3-2-4-7-14/h2-9,16-17,20H,10-13H2,1H3/t16-,17-/m0/s1
InChIKeyNPFXGTBDJZSPGQ-IRXDYDNUSA-N
XLogP2.79
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7S,11bR)-8-methoxy-7-phenyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline?
The IUPAC name of (7S,11bR)-8-methoxy-7-phenyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline (CID 70382095) is (7S,11bR)-8-methoxy-7-phenyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline.
What is the SMILES notation for (7S,11bR)-8-methoxy-7-phenyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline?
The canonical SMILES for (7S,11bR)-8-methoxy-7-phenyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline is COc1cccc2c1[C@H](c1ccccc1)CN1CCNC[C@@H]21.
What is the InChIKey of (7S,11bR)-8-methoxy-7-phenyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline?
The InChIKey is NPFXGTBDJZSPGQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H22N2O/c1-22-18-9-5-8-15-17-12-20-10-11-21(17)13-16(19(15)18)14-6-3-2-4-7-14/h2-9,16-17,20H,10-13H2,1H3/t16-,17-/m0/s1.
What are the key properties of (7S,11bR)-8-methoxy-7-phenyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline?
(7S,11bR)-8-methoxy-7-phenyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline has a molecular weight of 294.40 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,11bR)-8-methoxy-7-phenyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline is sourced from PubChem (CID 70382095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).