(7S,11bR)-9-[ethyl(methyl)amino]-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one

C21H25N3O — CID 70380885

IUPAC(7S,11bR)-9-[ethyl(methyl)amino]-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one
SMILESCCN(C)c1ccc2c(c1)[C@H](c1ccccc1)CN1CCNC(=O)[C@@H]21
InChIInChI=1S/C21H25N3O/c1-3-23(2)16-9-10-17-18(13-16)19(15-7-5-4-6-8-15)14-24-12-11-22-21(25)20(17)24/h4-10,13,19-20H,3,11-12,14H2,1-2H3,(H,22,25)/t19-,20+/m0/s1
InChIKeyAFOFBSCKYOLNIP-VQTJNVASSA-N
MW335.45 g/mol
LogP2.76
Rot. Bonds3

About (7S,11bR)-9-[ethyl(methyl)amino]-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one

(7S,11bR)-9-[ethyl(methyl)amino]-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one (PubChem CID 70380885) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is (7S,11bR)-9-[ethyl(methyl)amino]-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one.

Molecular Properties

Compound Name(7S,11bR)-9-[ethyl(methyl)amino]-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one
PubChem CID70380885
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name(7S,11bR)-9-[ethyl(methyl)amino]-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one
SMILESCCN(C)c1ccc2c(c1)[C@H](c1ccccc1)CN1CCNC(=O)[C@@H]21
InChIInChI=1S/C21H25N3O/c1-3-23(2)16-9-10-17-18(13-16)19(15-7-5-4-6-8-15)14-24-12-11-22-21(25)20(17)24/h4-10,13,19-20H,3,11-12,14H2,1-2H3,(H,22,25)/t19-,20+/m0/s1
InChIKeyAFOFBSCKYOLNIP-VQTJNVASSA-N
XLogP2.76
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

(7S,11bR)-7-phenyl-9-(trifluoromethyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one
CID 70381023
(7S,11bR)-7-phenyl-9-(trifluoromethyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride
CID 70381022
(7R,11bS)-10-hydroxy-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride
CID 70381528
(7S,11bR)-10-methoxy-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one
CID 70381513
(7S,11bS)-10-methoxy-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride
CID 70381516
(7S,11bS)-7-(4-chlorophenyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one
CID 70381272
(7S,11bS)-8-(aminomethyl)-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one;dihydrochloride
CID 70381856
7-(methoxymethyl)-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one
CID 70381044
(3S)-4-methyl-3-phenylpiperazin-2-one
CID 86327207
N,N-diethyl-2-(2-methylphenyl)-3-oxopiperazine-1-carboxamide
CID 110657229
4-[1-(2-methoxyethyl)cyclopropyl]sulfonyl-3-phenylpiperazin-2-one
CID 146105104
4-[2-[cyclopropyl(methyl)amino]pyrimidin-4-yl]-3-phenylpiperazin-2-one
CID 69101897

Frequently Asked Questions

What is the IUPAC name of (7S,11bR)-9-[ethyl(methyl)amino]-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one?
The IUPAC name of (7S,11bR)-9-[ethyl(methyl)amino]-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one (CID 70380885) is (7S,11bR)-9-[ethyl(methyl)amino]-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one.
What is the SMILES notation for (7S,11bR)-9-[ethyl(methyl)amino]-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one?
The canonical SMILES for (7S,11bR)-9-[ethyl(methyl)amino]-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one is CCN(C)c1ccc2c(c1)[C@H](c1ccccc1)CN1CCNC(=O)[C@@H]21.
What is the InChIKey of (7S,11bR)-9-[ethyl(methyl)amino]-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one?
The InChIKey is AFOFBSCKYOLNIP-VQTJNVASSA-N. The full InChI is InChI=1S/C21H25N3O/c1-3-23(2)16-9-10-17-18(13-16)19(15-7-5-4-6-8-15)14-24-12-11-22-21(25)20(17)24/h4-10,13,19-20H,3,11-12,14H2,1-2H3,(H,22,25)/t19-,20+/m0/s1.
What are the key properties of (7S,11bR)-9-[ethyl(methyl)amino]-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one?
(7S,11bR)-9-[ethyl(methyl)amino]-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one has a molecular weight of 335.45 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,11bR)-9-[ethyl(methyl)amino]-7-phenyl-2,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-1-one is sourced from PubChem (CID 70380885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).