1-(2-cyclohexa-1,5-dien-1-ylquinolin-7-yl)-3-[3-(3-morpholin-4-ylpropylamino)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine

C32H37N7O — CID 70905180

IUPAC1-(2-cyclohexa-1,5-dien-1-ylquinolin-7-yl)-3-[3-(3-morpholin-4-ylpropylamino)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine
SMILESNc1nccn2c(C3CC(NCCCN4CCOCC4)C3)nc(-c3ccc4ccc(C5=CCCC=C5)nc4c3)c12
InChIInChI=1S/C32H37N7O/c33-31-30-29(24-8-7-23-9-10-27(36-28(23)21-24)22-5-2-1-3-6-22)37-32(39(30)14-12-35-31)25-19-26(20-25)34-11-4-13-38-15-17-40-18-16-38/h2,5-10,12,14,21,25-26,34H,1,3-4,11,13,15-20H2,(H2,33,35)
InChIKeyGONYQXJXBSTULL-UHFFFAOYSA-N
MW535.70 g/mol
LogP4.82
Rot. Bonds8

About 1-(2-cyclohexa-1,5-dien-1-ylquinolin-7-yl)-3-[3-(3-morpholin-4-ylpropylamino)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine

1-(2-cyclohexa-1,5-dien-1-ylquinolin-7-yl)-3-[3-(3-morpholin-4-ylpropylamino)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine (PubChem CID 70905180) has the molecular formula C32H37N7O and a molecular weight of 535.70 g/mol. Its IUPAC name is 1-(2-cyclohexa-1,5-dien-1-ylquinolin-7-yl)-3-[3-(3-morpholin-4-ylpropylamino)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine.

Molecular Properties

Compound Name1-(2-cyclohexa-1,5-dien-1-ylquinolin-7-yl)-3-[3-(3-morpholin-4-ylpropylamino)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine
PubChem CID70905180
Molecular FormulaC32H37N7O
Molecular Weight535.70 g/mol
Exact Mass535.31
IUPAC Name1-(2-cyclohexa-1,5-dien-1-ylquinolin-7-yl)-3-[3-(3-morpholin-4-ylpropylamino)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine
SMILESNc1nccn2c(C3CC(NCCCN4CCOCC4)C3)nc(-c3ccc4ccc(C5=CCCC=C5)nc4c3)c12
InChIInChI=1S/C32H37N7O/c33-31-30-29(24-8-7-23-9-10-27(36-28(23)21-24)22-5-2-1-3-6-22)37-32(39(30)14-12-35-31)25-19-26(20-25)34-11-4-13-38-15-17-40-18-16-38/h2,5-10,12,14,21,25-26,34H,1,3-4,11,13,15-20H2,(H2,33,35)
InChIKeyGONYQXJXBSTULL-UHFFFAOYSA-N
XLogP4.82
TPSA93.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.70
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexa-1,5-dien-1-ylquinolin-7-yl)-3-[3-(3-morpholin-4-ylpropylamino)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine?
The IUPAC name of 1-(2-cyclohexa-1,5-dien-1-ylquinolin-7-yl)-3-[3-(3-morpholin-4-ylpropylamino)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine (CID 70905180) is 1-(2-cyclohexa-1,5-dien-1-ylquinolin-7-yl)-3-[3-(3-morpholin-4-ylpropylamino)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine.
What is the SMILES notation for 1-(2-cyclohexa-1,5-dien-1-ylquinolin-7-yl)-3-[3-(3-morpholin-4-ylpropylamino)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine?
The canonical SMILES for 1-(2-cyclohexa-1,5-dien-1-ylquinolin-7-yl)-3-[3-(3-morpholin-4-ylpropylamino)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine is Nc1nccn2c(C3CC(NCCCN4CCOCC4)C3)nc(-c3ccc4ccc(C5=CCCC=C5)nc4c3)c12.
What is the InChIKey of 1-(2-cyclohexa-1,5-dien-1-ylquinolin-7-yl)-3-[3-(3-morpholin-4-ylpropylamino)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine?
The InChIKey is GONYQXJXBSTULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O/c33-31-30-29(24-8-7-23-9-10-27(36-28(23)21-24)22-5-2-1-3-6-22)37-32(39(30)14-12-35-31)25-19-26(20-25)34-11-4-13-38-15-17-40-18-16-38/h2,5-10,12,14,21,25-26,34H,1,3-4,11,13,15-20H2,(H2,33,35).
What are the key properties of 1-(2-cyclohexa-1,5-dien-1-ylquinolin-7-yl)-3-[3-(3-morpholin-4-ylpropylamino)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine?
1-(2-cyclohexa-1,5-dien-1-ylquinolin-7-yl)-3-[3-(3-morpholin-4-ylpropylamino)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine has a molecular weight of 535.70 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexa-1,5-dien-1-ylquinolin-7-yl)-3-[3-(3-morpholin-4-ylpropylamino)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine is sourced from PubChem (CID 70905180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).