3-(6-chloro-2-thiophen-2-ylquinolin-7-yl)-1-[3-[(dimethylamino)methyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine

C26H26ClN6S+ — CID 87102348

IUPAC3-(6-chloro-2-thiophen-2-ylquinolin-7-yl)-1-[3-[(dimethylamino)methyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESCN(C)CC1CC(C2=C3C=NC=C[N+]3(N)C(c3cc4nc(-c5cccs5)ccc4cc3Cl)=N2)C1
InChIInChI=1S/C26H26ClN6S/c1-32(2)15-16-10-18(11-16)25-23-14-29-7-8-33(23,28)26(31-25)19-13-22-17(12-20(19)27)5-6-21(30-22)24-4-3-9-34-24/h3-9,12-14,16,18H,10-11,15,28H2,1-2H3/q+1
InChIKeySJCHMOXMYQSHRL-UHFFFAOYSA-N
MW490.06 g/mol
LogP5.42
Rot. Bonds5

About 3-(6-chloro-2-thiophen-2-ylquinolin-7-yl)-1-[3-[(dimethylamino)methyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine

3-(6-chloro-2-thiophen-2-ylquinolin-7-yl)-1-[3-[(dimethylamino)methyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 87102348) has the molecular formula C26H26ClN6S+ and a molecular weight of 490.06 g/mol. Its IUPAC name is 3-(6-chloro-2-thiophen-2-ylquinolin-7-yl)-1-[3-[(dimethylamino)methyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound Name3-(6-chloro-2-thiophen-2-ylquinolin-7-yl)-1-[3-[(dimethylamino)methyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID87102348
Molecular FormulaC26H26ClN6S+
Molecular Weight490.06 g/mol
Exact Mass489.16
IUPAC Name3-(6-chloro-2-thiophen-2-ylquinolin-7-yl)-1-[3-[(dimethylamino)methyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESCN(C)CC1CC(C2=C3C=NC=C[N+]3(N)C(c3cc4nc(-c5cccs5)ccc4cc3Cl)=N2)C1
InChIInChI=1S/C26H26ClN6S/c1-32(2)15-16-10-18(11-16)25-23-14-29-7-8-33(23,28)26(31-25)19-13-22-17(12-20(19)27)5-6-21(30-22)24-4-3-9-34-24/h3-9,12-14,16,18H,10-11,15,28H2,1-2H3/q+1
InChIKeySJCHMOXMYQSHRL-UHFFFAOYSA-N
XLogP5.42
TPSA66.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.06
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-(6-chloro-2-thiophen-2-ylquinolin-7-yl)-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87102110
3-[4-amino-3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutan-1-ol
CID 87102234
4-[4-amino-3-(6-chloro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxamide
CID 87102483
4-[4-amino-3-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexane-1-carboxamide
CID 87102824
[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]methyl 4-methylbenzenesulfonate
CID 87101952
3-[3-[(dimethylamino)methyl]cyclobutyl]-1-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
CID 66676601
(3R)-1-[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]pyrrolidin-3-ol
CID 87470196
N-[1-[(dimethylamino)methyl]cyclobutyl]-N-imidazo[1,5-a]pyrazin-4-ium-4-yl-2-thiophen-2-ylquinolin-7-amine
CID 91428461
7-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]-N-methyl-2-thiophen-2-ylquinolin-4-amine
CID 87101743
4-[8-amino-6-(6-chloro-2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxamide
CID 69304753
4-[[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-hydroxycyclobutyl]methylamino]butanamide
CID 87111325
3-chloro-4-(2,6-dithiophen-2-yl-4-pyridinyl)-N,N-dimethylaniline
CID 19421035

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2-thiophen-2-ylquinolin-7-yl)-1-[3-[(dimethylamino)methyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of 3-(6-chloro-2-thiophen-2-ylquinolin-7-yl)-1-[3-[(dimethylamino)methyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 87102348) is 3-(6-chloro-2-thiophen-2-ylquinolin-7-yl)-1-[3-[(dimethylamino)methyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for 3-(6-chloro-2-thiophen-2-ylquinolin-7-yl)-1-[3-[(dimethylamino)methyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for 3-(6-chloro-2-thiophen-2-ylquinolin-7-yl)-1-[3-[(dimethylamino)methyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is CN(C)CC1CC(C2=C3C=NC=C[N+]3(N)C(c3cc4nc(-c5cccs5)ccc4cc3Cl)=N2)C1.
What is the InChIKey of 3-(6-chloro-2-thiophen-2-ylquinolin-7-yl)-1-[3-[(dimethylamino)methyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is SJCHMOXMYQSHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN6S/c1-32(2)15-16-10-18(11-16)25-23-14-29-7-8-33(23,28)26(31-25)19-13-22-17(12-20(19)27)5-6-21(30-22)24-4-3-9-34-24/h3-9,12-14,16,18H,10-11,15,28H2,1-2H3/q+1.
What are the key properties of 3-(6-chloro-2-thiophen-2-ylquinolin-7-yl)-1-[3-[(dimethylamino)methyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?
3-(6-chloro-2-thiophen-2-ylquinolin-7-yl)-1-[3-[(dimethylamino)methyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 490.06 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-thiophen-2-ylquinolin-7-yl)-1-[3-[(dimethylamino)methyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 87102348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).