1-(6-chloro-3-pyridinyl)-N-methyl-N-[(3-methylpyrazolo[4,3-b]quinoxalin-1-yl)methyl]methanamine

C18H17ClN6 — CID 27036317

IUPAC1-(6-chloro-3-pyridinyl)-N-methyl-N-[(3-methylpyrazolo[4,3-b]quinoxalin-1-yl)methyl]methanamine
SMILESCc1nn(CN(C)Cc2ccc(Cl)nc2)c2nc3ccccc3nc12
InChIInChI=1S/C18H17ClN6/c1-12-17-18(22-15-6-4-3-5-14(15)21-17)25(23-12)11-24(2)10-13-7-8-16(19)20-9-13/h3-9H,10-11H2,1-2H3
InChIKeyNPECDFOYUFROAL-UHFFFAOYSA-N
MW352.83 g/mol
LogP3.43
Rot. Bonds4

About 1-(6-chloro-3-pyridinyl)-N-methyl-N-[(3-methylpyrazolo[4,3-b]quinoxalin-1-yl)methyl]methanamine

1-(6-chloro-3-pyridinyl)-N-methyl-N-[(3-methylpyrazolo[4,3-b]quinoxalin-1-yl)methyl]methanamine (PubChem CID 27036317) has the molecular formula C18H17ClN6 and a molecular weight of 352.83 g/mol. Its IUPAC name is 1-(6-chloro-3-pyridinyl)-N-methyl-N-[(3-methylpyrazolo[4,3-b]quinoxalin-1-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(6-chloro-3-pyridinyl)-N-methyl-N-[(3-methylpyrazolo[4,3-b]quinoxalin-1-yl)methyl]methanamine
PubChem CID27036317
Molecular FormulaC18H17ClN6
Molecular Weight352.83 g/mol
Exact Mass352.12
IUPAC Name1-(6-chloro-3-pyridinyl)-N-methyl-N-[(3-methylpyrazolo[4,3-b]quinoxalin-1-yl)methyl]methanamine
SMILESCc1nn(CN(C)Cc2ccc(Cl)nc2)c2nc3ccccc3nc12
InChIInChI=1S/C18H17ClN6/c1-12-17-18(22-15-6-4-3-5-14(15)21-17)25(23-12)11-24(2)10-13-7-8-16(19)20-9-13/h3-9H,10-11H2,1-2H3
InChIKeyNPECDFOYUFROAL-UHFFFAOYSA-N
XLogP3.43
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.83
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-3-pyridinyl)-N-methyl-N-[(3-methylpyrazolo[4,3-b]quinoxalin-1-yl)methyl]methanamine?
The IUPAC name of 1-(6-chloro-3-pyridinyl)-N-methyl-N-[(3-methylpyrazolo[4,3-b]quinoxalin-1-yl)methyl]methanamine (CID 27036317) is 1-(6-chloro-3-pyridinyl)-N-methyl-N-[(3-methylpyrazolo[4,3-b]quinoxalin-1-yl)methyl]methanamine.
What is the SMILES notation for 1-(6-chloro-3-pyridinyl)-N-methyl-N-[(3-methylpyrazolo[4,3-b]quinoxalin-1-yl)methyl]methanamine?
The canonical SMILES for 1-(6-chloro-3-pyridinyl)-N-methyl-N-[(3-methylpyrazolo[4,3-b]quinoxalin-1-yl)methyl]methanamine is Cc1nn(CN(C)Cc2ccc(Cl)nc2)c2nc3ccccc3nc12.
What is the InChIKey of 1-(6-chloro-3-pyridinyl)-N-methyl-N-[(3-methylpyrazolo[4,3-b]quinoxalin-1-yl)methyl]methanamine?
The InChIKey is NPECDFOYUFROAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6/c1-12-17-18(22-15-6-4-3-5-14(15)21-17)25(23-12)11-24(2)10-13-7-8-16(19)20-9-13/h3-9H,10-11H2,1-2H3.
What are the key properties of 1-(6-chloro-3-pyridinyl)-N-methyl-N-[(3-methylpyrazolo[4,3-b]quinoxalin-1-yl)methyl]methanamine?
1-(6-chloro-3-pyridinyl)-N-methyl-N-[(3-methylpyrazolo[4,3-b]quinoxalin-1-yl)methyl]methanamine has a molecular weight of 352.83 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3-pyridinyl)-N-methyl-N-[(3-methylpyrazolo[4,3-b]quinoxalin-1-yl)methyl]methanamine is sourced from PubChem (CID 27036317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).