N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]-2,3-dimethylquinolin-4-amine

C25H30N4 — CID 10045713

IUPACN-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]-2,3-dimethylquinolin-4-amine
SMILESCc1nc2ccccc2c(Nc2ccc(N3CCN4CCCCC4C3)cc2)c1C
InChIInChI=1S/C25H30N4/c1-18-19(2)26-24-9-4-3-8-23(24)25(18)27-20-10-12-21(13-11-20)29-16-15-28-14-6-5-7-22(28)17-29/h3-4,8-13,22H,5-7,14-17H2,1-2H3,(H,26,27)
InChIKeyMZAWJNSMQVUPQW-UHFFFAOYSA-N
MW386.54 g/mol
LogP5.27
Rot. Bonds3

About N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]-2,3-dimethylquinolin-4-amine

N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]-2,3-dimethylquinolin-4-amine (PubChem CID 10045713) has the molecular formula C25H30N4 and a molecular weight of 386.54 g/mol. Its IUPAC name is N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]-2,3-dimethylquinolin-4-amine.

Molecular Properties

Compound NameN-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]-2,3-dimethylquinolin-4-amine
PubChem CID10045713
Molecular FormulaC25H30N4
Molecular Weight386.54 g/mol
Exact Mass386.25
IUPAC NameN-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]-2,3-dimethylquinolin-4-amine
SMILESCc1nc2ccccc2c(Nc2ccc(N3CCN4CCCCC4C3)cc2)c1C
InChIInChI=1S/C25H30N4/c1-18-19(2)26-24-9-4-3-8-23(24)25(18)27-20-10-12-21(13-11-20)29-16-15-28-14-6-5-7-22(28)17-29/h3-4,8-13,22H,5-7,14-17H2,1-2H3,(H,26,27)
InChIKeyMZAWJNSMQVUPQW-UHFFFAOYSA-N
XLogP5.27
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.54
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]-2,3-dimethylquinolin-4-amine?
The IUPAC name of N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]-2,3-dimethylquinolin-4-amine (CID 10045713) is N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]-2,3-dimethylquinolin-4-amine.
What is the SMILES notation for N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]-2,3-dimethylquinolin-4-amine?
The canonical SMILES for N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]-2,3-dimethylquinolin-4-amine is Cc1nc2ccccc2c(Nc2ccc(N3CCN4CCCCC4C3)cc2)c1C.
What is the InChIKey of N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]-2,3-dimethylquinolin-4-amine?
The InChIKey is MZAWJNSMQVUPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4/c1-18-19(2)26-24-9-4-3-8-23(24)25(18)27-20-10-12-21(13-11-20)29-16-15-28-14-6-5-7-22(28)17-29/h3-4,8-13,22H,5-7,14-17H2,1-2H3,(H,26,27).
What are the key properties of N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]-2,3-dimethylquinolin-4-amine?
N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]-2,3-dimethylquinolin-4-amine has a molecular weight of 386.54 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]-2,3-dimethylquinolin-4-amine is sourced from PubChem (CID 10045713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).