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

C26H27N6S+ — CID 91428461

IUPACN-[1-[(dimethylamino)methyl]cyclobutyl]-N-imidazo[1,5-a]pyrazin-4-ium-4-yl-2-thiophen-2-ylquinolin-7-amine
SMILESCN(C)CC1(N(c2ccc3ccc(-c4cccs4)nc3c2)[N+]23C=CN=CC2=CN=C3)CCC1
InChIInChI=1S/C26H27N6S/c1-30(2)18-26(10-4-11-26)31(32-13-12-27-16-22(32)17-28-19-32)21-8-6-20-7-9-23(29-24(20)15-21)25-5-3-14-33-25/h3,5-9,12-17,19H,4,10-11,18H2,1-2H3/q+1
InChIKeyRCAOXLRMCYCHAT-UHFFFAOYSA-N
MW455.61 g/mol
LogP5.42
Rot. Bonds6

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

N-[1-[(dimethylamino)methyl]cyclobutyl]-N-imidazo[1,5-a]pyrazin-4-ium-4-yl-2-thiophen-2-ylquinolin-7-amine (PubChem CID 91428461) has the molecular formula C26H27N6S+ and a molecular weight of 455.61 g/mol. Its IUPAC name is N-[1-[(dimethylamino)methyl]cyclobutyl]-N-imidazo[1,5-a]pyrazin-4-ium-4-yl-2-thiophen-2-ylquinolin-7-amine.

Molecular Properties

Compound NameN-[1-[(dimethylamino)methyl]cyclobutyl]-N-imidazo[1,5-a]pyrazin-4-ium-4-yl-2-thiophen-2-ylquinolin-7-amine
PubChem CID91428461
Molecular FormulaC26H27N6S+
Molecular Weight455.61 g/mol
Exact Mass455.20
IUPAC NameN-[1-[(dimethylamino)methyl]cyclobutyl]-N-imidazo[1,5-a]pyrazin-4-ium-4-yl-2-thiophen-2-ylquinolin-7-amine
SMILESCN(C)CC1(N(c2ccc3ccc(-c4cccs4)nc3c2)[N+]23C=CN=CC2=CN=C3)CCC1
InChIInChI=1S/C26H27N6S/c1-30(2)18-26(10-4-11-26)31(32-13-12-27-16-22(32)17-28-19-32)21-8-6-20-7-9-23(29-24(20)15-21)25-5-3-14-33-25/h3,5-9,12-17,19H,4,10-11,18H2,1-2H3/q+1
InChIKeyRCAOXLRMCYCHAT-UHFFFAOYSA-N
XLogP5.42
TPSA44.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.61
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(dimethylamino)methyl]cyclobutyl]-N-imidazo[1,5-a]pyrazin-4-ium-4-yl-4-methyl-2-thiophen-2-ylquinolin-7-amine
CID 90884090
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
3-(6-chloro-2-thiophen-2-ylquinolin-7-yl)-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87102110
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-[3-[(dimethylamino)methyl]cyclobutyl]-1-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
CID 66676601
1-[[methyl-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]amino]methyl]cyclopentan-1-ol
CID 115758441
[1-(4-thiophen-2-yl-1,3-thiazol-2-yl)cyclopropyl]methanol
CID 116966897
2-amino-N-[[1-(dimethylamino)cyclobutyl]methyl]-N-methyl-2-thiophen-2-ylacetamide
CID 105417448
3-chloro-4-(2,6-dithiophen-2-yl-4-pyridinyl)-N,N-dimethylaniline
CID 19421035
2-methyl-7-thiophen-2-ylpyrido[2,3-d]pyrimidine
CID 23353104
2,2'-bis(3H-thiophen-3-id-2-yl)spiro[5H-quinoline-6,6'-7,8-dihydro-5H-quinoline];platinum(2+);2-thiophen-2-ylquinoline
CID 160956175
N,2-dimethyl-N-phenyl-6-thiophen-2-ylpyridine-3-carboxamide
CID 39428121

Frequently Asked Questions

What is the IUPAC name of N-[1-[(dimethylamino)methyl]cyclobutyl]-N-imidazo[1,5-a]pyrazin-4-ium-4-yl-2-thiophen-2-ylquinolin-7-amine?
The IUPAC name of N-[1-[(dimethylamino)methyl]cyclobutyl]-N-imidazo[1,5-a]pyrazin-4-ium-4-yl-2-thiophen-2-ylquinolin-7-amine (CID 91428461) is N-[1-[(dimethylamino)methyl]cyclobutyl]-N-imidazo[1,5-a]pyrazin-4-ium-4-yl-2-thiophen-2-ylquinolin-7-amine.
What is the SMILES notation for N-[1-[(dimethylamino)methyl]cyclobutyl]-N-imidazo[1,5-a]pyrazin-4-ium-4-yl-2-thiophen-2-ylquinolin-7-amine?
The canonical SMILES for N-[1-[(dimethylamino)methyl]cyclobutyl]-N-imidazo[1,5-a]pyrazin-4-ium-4-yl-2-thiophen-2-ylquinolin-7-amine is CN(C)CC1(N(c2ccc3ccc(-c4cccs4)nc3c2)[N+]23C=CN=CC2=CN=C3)CCC1.
What is the InChIKey of N-[1-[(dimethylamino)methyl]cyclobutyl]-N-imidazo[1,5-a]pyrazin-4-ium-4-yl-2-thiophen-2-ylquinolin-7-amine?
The InChIKey is RCAOXLRMCYCHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N6S/c1-30(2)18-26(10-4-11-26)31(32-13-12-27-16-22(32)17-28-19-32)21-8-6-20-7-9-23(29-24(20)15-21)25-5-3-14-33-25/h3,5-9,12-17,19H,4,10-11,18H2,1-2H3/q+1.
What are the key properties of N-[1-[(dimethylamino)methyl]cyclobutyl]-N-imidazo[1,5-a]pyrazin-4-ium-4-yl-2-thiophen-2-ylquinolin-7-amine?
N-[1-[(dimethylamino)methyl]cyclobutyl]-N-imidazo[1,5-a]pyrazin-4-ium-4-yl-2-thiophen-2-ylquinolin-7-amine has a molecular weight of 455.61 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(dimethylamino)methyl]cyclobutyl]-N-imidazo[1,5-a]pyrazin-4-ium-4-yl-2-thiophen-2-ylquinolin-7-amine is sourced from PubChem (CID 91428461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).