(11bR)-N-[(3-methylphenyl)methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide

C21H25N3O — CID 129150406

IUPAC(11bR)-N-[(3-methylphenyl)methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide
SMILESCc1cccc(CNC(=O)c2ccc3c(c2)CCN2CCNC[C@@H]32)c1
InChIInChI=1S/C21H25N3O/c1-15-3-2-4-16(11-15)13-23-21(25)18-5-6-19-17(12-18)7-9-24-10-8-22-14-20(19)24/h2-6,11-12,20,22H,7-10,13-14H2,1H3,(H,23,25)/t20-/m0/s1
InChIKeyXNGFLTVMCWPDSL-FQEVSTJZSA-N
MW335.45 g/mol
LogP2.43
Rot. Bonds3

About (11bR)-N-[(3-methylphenyl)methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide

(11bR)-N-[(3-methylphenyl)methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide (PubChem CID 129150406) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is (11bR)-N-[(3-methylphenyl)methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide.

Molecular Properties

Compound Name(11bR)-N-[(3-methylphenyl)methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide
PubChem CID129150406
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name(11bR)-N-[(3-methylphenyl)methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide
SMILESCc1cccc(CNC(=O)c2ccc3c(c2)CCN2CCNC[C@@H]32)c1
InChIInChI=1S/C21H25N3O/c1-15-3-2-4-16(11-15)13-23-21(25)18-5-6-19-17(12-18)7-9-24-10-8-22-14-20(19)24/h2-6,11-12,20,22H,7-10,13-14H2,1H3,(H,23,25)/t20-/m0/s1
InChIKeyXNGFLTVMCWPDSL-FQEVSTJZSA-N
XLogP2.43
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (11bR)-N-[(3-methylphenyl)methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide with MolForge

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Related Compounds

9-ethyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline
CID 134420882
3-(methanesulfonamido)-N-[(3-methylphenyl)methyl]-4-piperazin-1-ylbenzamide
CID 46333797
N-(6-chloro-3-pyridinyl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide;hydrochloride
CID 140788036
N-benzyl-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide
CID 11300878
2-N-hydroxy-6-N-[(3-methylphenyl)methyl]naphthalene-2,6-dicarboxamide
CID 25256330
N-[(3-methylphenyl)methyl]-4-pyrrolidin-1-ylbenzamide
CID 110295113
N-[(3-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558148
1-(4-chlorophenyl)sulfonyl-N-[(3-methylphenyl)methyl]-2,3-dihydroindole-5-carboxamide
CID 100765297
3,4-dichloro-N-[(3-methylphenyl)methyl]benzamide
CID 38295590
3-[(2,5-dimethylphenyl)sulfonylamino]-N-[(3-methylphenyl)methyl]-4-piperazin-1-ylbenzamide
CID 46333799
4-(hydroxymethyl)-N-[(3-methylphenyl)methyl]benzamide
CID 134067704
4-amino-3,5-dichloro-N-[(3-methylphenyl)methyl]benzamide
CID 82793892

Frequently Asked Questions

What is the IUPAC name of (11bR)-N-[(3-methylphenyl)methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide?
The IUPAC name of (11bR)-N-[(3-methylphenyl)methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide (CID 129150406) is (11bR)-N-[(3-methylphenyl)methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide.
What is the SMILES notation for (11bR)-N-[(3-methylphenyl)methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide?
The canonical SMILES for (11bR)-N-[(3-methylphenyl)methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide is Cc1cccc(CNC(=O)c2ccc3c(c2)CCN2CCNC[C@@H]32)c1.
What is the InChIKey of (11bR)-N-[(3-methylphenyl)methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide?
The InChIKey is XNGFLTVMCWPDSL-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H25N3O/c1-15-3-2-4-16(11-15)13-23-21(25)18-5-6-19-17(12-18)7-9-24-10-8-22-14-20(19)24/h2-6,11-12,20,22H,7-10,13-14H2,1H3,(H,23,25)/t20-/m0/s1.
What are the key properties of (11bR)-N-[(3-methylphenyl)methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide?
(11bR)-N-[(3-methylphenyl)methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide has a molecular weight of 335.45 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11bR)-N-[(3-methylphenyl)methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide is sourced from PubChem (CID 129150406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).