N-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-4-chlorobenzamide

C19H20ClN3O — CID 129137402

IUPACN-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-4-chlorobenzamide
SMILESO=C(Nc1ccc2c(c1)CCN1CCNC[C@@H]21)c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClN3O/c20-15-3-1-13(2-4-15)19(24)22-16-5-6-17-14(11-16)7-9-23-10-8-21-12-18(17)23/h1-6,11,18,21H,7-10,12H2,(H,22,24)/t18-/m0/s1
InChIKeyYPAFSDUNVXHRDR-SFHVURJKSA-N
MW341.84 g/mol
LogP3.09
Rot. Bonds2

About N-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-4-chlorobenzamide

N-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-4-chlorobenzamide (PubChem CID 129137402) has the molecular formula C19H20ClN3O and a molecular weight of 341.84 g/mol. Its IUPAC name is N-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-4-chlorobenzamide
PubChem CID129137402
Molecular FormulaC19H20ClN3O
Molecular Weight341.84 g/mol
Exact Mass341.13
IUPAC NameN-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-4-chlorobenzamide
SMILESO=C(Nc1ccc2c(c1)CCN1CCNC[C@@H]21)c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClN3O/c20-15-3-1-13(2-4-15)19(24)22-16-5-6-17-14(11-16)7-9-23-10-8-21-12-18(17)23/h1-6,11,18,21H,7-10,12H2,(H,22,24)/t18-/m0/s1
InChIKeyYPAFSDUNVXHRDR-SFHVURJKSA-N
XLogP3.09
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-4-chlorobenzamide with MolForge

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Related Compounds

N-(6-chloro-3-pyridinyl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide;hydrochloride
CID 140788036
1-(2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl)-3-[4-(trifluoromethyl)phenyl]urea;hydrochloride
CID 129137388
(11bR)-N-[(3-methylphenyl)methyl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide
CID 129150406
4-(4-chlorophenyl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide
CID 44536182
9-ethyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline
CID 134420882
4-chloro-N-[4-[(3S)-pyrrolidin-3-yl]phenyl]benzamide
CID 124561571
N-(2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl)-3-cyclopropyl-1,2,4-oxadiazol-5-amine
CID 134420885
N-[4-[(4-chlorobenzoyl)amino]phenyl]piperidine-4-carboxamide;hydrochloride
CID 119302107
(11bS)-N-[2-(trifluoromethyl)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine
CID 118912039
3,5-dichloro-N-[4-(2-methylpiperazine-1-carbonyl)phenyl]benzamide;hydrochloride
CID 119470635
3-acetyl-N-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-4-chlorobenzamide;hydrochloride
CID 70206215
N-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-6-yl)-4-chlorobenzamide
CID 171346481

Frequently Asked Questions

What is the IUPAC name of N-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-4-chlorobenzamide?
The IUPAC name of N-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-4-chlorobenzamide (CID 129137402) is N-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-4-chlorobenzamide?
The canonical SMILES for N-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-4-chlorobenzamide is O=C(Nc1ccc2c(c1)CCN1CCNC[C@@H]21)c1ccc(Cl)cc1.
What is the InChIKey of N-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-4-chlorobenzamide?
The InChIKey is YPAFSDUNVXHRDR-SFHVURJKSA-N. The full InChI is InChI=1S/C19H20ClN3O/c20-15-3-1-13(2-4-15)19(24)22-16-5-6-17-14(11-16)7-9-23-10-8-21-12-18(17)23/h1-6,11,18,21H,7-10,12H2,(H,22,24)/t18-/m0/s1.
What are the key properties of N-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-4-chlorobenzamide?
N-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-4-chlorobenzamide has a molecular weight of 341.84 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-4-chlorobenzamide is sourced from PubChem (CID 129137402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).