N-(6-chloro-3-pyridinyl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide;hydrochloride

C18H20Cl2N4O — CID 140788036

IUPACN-(6-chloro-3-pyridinyl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccc(Cl)nc1)c1ccc2c(c1)CCN1CCNCC21
InChIInChI=1S/C18H19ClN4O.ClH/c19-17-4-2-14(10-21-17)22-18(24)13-1-3-15-12(9-13)5-7-23-8-6-20-11-16(15)23;/h1-4,9-10,16,20H,5-8,11H2,(H,22,24);1H
InChIKeyLMLSPCVOTGWYKY-UHFFFAOYSA-N
MW379.29 g/mol
LogP2.91
Rot. Bonds2

About N-(6-chloro-3-pyridinyl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide;hydrochloride

N-(6-chloro-3-pyridinyl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide;hydrochloride (PubChem CID 140788036) has the molecular formula C18H20Cl2N4O and a molecular weight of 379.29 g/mol. Its IUPAC name is N-(6-chloro-3-pyridinyl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(6-chloro-3-pyridinyl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide;hydrochloride
PubChem CID140788036
Molecular FormulaC18H20Cl2N4O
Molecular Weight379.29 g/mol
Exact Mass378.10
IUPAC NameN-(6-chloro-3-pyridinyl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccc(Cl)nc1)c1ccc2c(c1)CCN1CCNCC21
InChIInChI=1S/C18H19ClN4O.ClH/c19-17-4-2-14(10-21-17)22-18(24)13-1-3-15-12(9-13)5-7-23-8-6-20-11-16(15)23;/h1-4,9-10,16,20H,5-8,11H2,(H,22,24);1H
InChIKeyLMLSPCVOTGWYKY-UHFFFAOYSA-N
XLogP2.91
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[(11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-yl]-4-chlorobenzamide
CID 129137402
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
3,5-dichloro-N-[4-(2-methylpiperazine-1-carbonyl)phenyl]benzamide;hydrochloride
CID 119470635
N-(6-chloro-3-pyridinyl)-4-fluoro-3-methylbenzamide
CID 78929782
N-(6-chloro-3-pyridinyl)-4-hydroxybenzamide
CID 103875090
N-(6-chloro-3-pyridinyl)-6-oxo-1H-pyridine-3-carboxamide
CID 78929856
3-bromo-4-chloro-N-(6-chloro-3-pyridinyl)benzamide
CID 113329917
9-ethyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline
CID 134420882
N-(6-chloro-3-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
CID 10214947
N-(6-chloro-3-pyridinyl)-3H-benzimidazole-5-carboxamide
CID 78961453
(11bS)-N-[2-(trifluoromethyl)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine
CID 118912039

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-pyridinyl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide;hydrochloride?
The IUPAC name of N-(6-chloro-3-pyridinyl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide;hydrochloride (CID 140788036) is N-(6-chloro-3-pyridinyl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide;hydrochloride.
What is the SMILES notation for N-(6-chloro-3-pyridinyl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide;hydrochloride?
The canonical SMILES for N-(6-chloro-3-pyridinyl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide;hydrochloride is Cl.O=C(Nc1ccc(Cl)nc1)c1ccc2c(c1)CCN1CCNCC21.
What is the InChIKey of N-(6-chloro-3-pyridinyl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide;hydrochloride?
The InChIKey is LMLSPCVOTGWYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O.ClH/c19-17-4-2-14(10-21-17)22-18(24)13-1-3-15-12(9-13)5-7-23-8-6-20-11-16(15)23;/h1-4,9-10,16,20H,5-8,11H2,(H,22,24);1H.
What are the key properties of N-(6-chloro-3-pyridinyl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide;hydrochloride?
N-(6-chloro-3-pyridinyl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide;hydrochloride has a molecular weight of 379.29 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-pyridinyl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline-9-carboxamide;hydrochloride is sourced from PubChem (CID 140788036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).