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

C27H29N6S+ — CID 90884090

IUPACN-[1-[(dimethylamino)methyl]cyclobutyl]-N-imidazo[1,5-a]pyrazin-4-ium-4-yl-4-methyl-2-thiophen-2-ylquinolin-7-amine
SMILESCc1cc(-c2cccs2)nc2cc(N(C3(CN(C)C)CCC3)[N+]34C=CN=CC3=CN=C4)ccc12
InChIInChI=1S/C27H29N6S/c1-20-14-25(26-6-4-13-34-26)30-24-15-21(7-8-23(20)24)32(27(9-5-10-27)18-31(2)3)33-12-11-28-16-22(33)17-29-19-33/h4,6-8,11-17,19H,5,9-10,18H2,1-3H3/q+1
InChIKeyNZFYABBRINYDOW-UHFFFAOYSA-N
MW469.64 g/mol
LogP5.73
Rot. Bonds6

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

N-[1-[(dimethylamino)methyl]cyclobutyl]-N-imidazo[1,5-a]pyrazin-4-ium-4-yl-4-methyl-2-thiophen-2-ylquinolin-7-amine (PubChem CID 90884090) has the molecular formula C27H29N6S+ and a molecular weight of 469.64 g/mol. Its IUPAC name is N-[1-[(dimethylamino)methyl]cyclobutyl]-N-imidazo[1,5-a]pyrazin-4-ium-4-yl-4-methyl-2-thiophen-2-ylquinolin-7-amine.

Molecular Properties

Compound NameN-[1-[(dimethylamino)methyl]cyclobutyl]-N-imidazo[1,5-a]pyrazin-4-ium-4-yl-4-methyl-2-thiophen-2-ylquinolin-7-amine
PubChem CID90884090
Molecular FormulaC27H29N6S+
Molecular Weight469.64 g/mol
Exact Mass469.22
IUPAC NameN-[1-[(dimethylamino)methyl]cyclobutyl]-N-imidazo[1,5-a]pyrazin-4-ium-4-yl-4-methyl-2-thiophen-2-ylquinolin-7-amine
SMILESCc1cc(-c2cccs2)nc2cc(N(C3(CN(C)C)CCC3)[N+]34C=CN=CC3=CN=C4)ccc12
InChIInChI=1S/C27H29N6S/c1-20-14-25(26-6-4-13-34-26)30-24-15-21(7-8-23(20)24)32(27(9-5-10-27)18-31(2)3)33-12-11-28-16-22(33)17-29-19-33/h4,6-8,11-17,19H,5,9-10,18H2,1-3H3/q+1
InChIKeyNZFYABBRINYDOW-UHFFFAOYSA-N
XLogP5.73
TPSA44.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.64
LogP ≤ 55.73
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-2-thiophen-2-ylquinolin-7-amine
CID 91428461
N,N-dimethyl-1-[3-[3-(4-methyl-2-thiophen-2-ylquinolin-7-yl)-2H-imidazol-1-yl]cyclobutyl]methanamine
CID 141127278
[1-(4-thiophen-2-yl-1,3-thiazol-2-yl)cyclopropyl]methanol
CID 116966897
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
7-methyl-2-[(4-methyl-6-thiophen-2-yl-3-pyridinyl)amino]-9-(2-morpholin-4-ylethyl)purin-8-one
CID 164903229
3-chloro-4-(2,6-dithiophen-2-yl-4-pyridinyl)-N,N-dimethylaniline
CID 19421035
2-thiophen-2-yl-N-(2,4,6-trimethylphenyl)quinoline-4-carboxamide
CID 2385229
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-(6-methyl-3-thiophen-2-ylisoquinolin-1-yl)morpholine
CID 90681590
6-methyl-2-thiophen-2-ylquinoline-4-carbohydrazide
CID 86004329
1-[[methyl-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]amino]methyl]cyclopentan-1-ol
CID 115758441
N-(4-iodo-2-methylphenyl)-2-thiophen-2-ylquinoline-4-carboxamide
CID 2340923

Frequently Asked Questions

What is the IUPAC name of N-[1-[(dimethylamino)methyl]cyclobutyl]-N-imidazo[1,5-a]pyrazin-4-ium-4-yl-4-methyl-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-4-methyl-2-thiophen-2-ylquinolin-7-amine (CID 90884090) is N-[1-[(dimethylamino)methyl]cyclobutyl]-N-imidazo[1,5-a]pyrazin-4-ium-4-yl-4-methyl-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-4-methyl-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-4-methyl-2-thiophen-2-ylquinolin-7-amine is Cc1cc(-c2cccs2)nc2cc(N(C3(CN(C)C)CCC3)[N+]34C=CN=CC3=CN=C4)ccc12.
What is the InChIKey of N-[1-[(dimethylamino)methyl]cyclobutyl]-N-imidazo[1,5-a]pyrazin-4-ium-4-yl-4-methyl-2-thiophen-2-ylquinolin-7-amine?
The InChIKey is NZFYABBRINYDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N6S/c1-20-14-25(26-6-4-13-34-26)30-24-15-21(7-8-23(20)24)32(27(9-5-10-27)18-31(2)3)33-12-11-28-16-22(33)17-29-19-33/h4,6-8,11-17,19H,5,9-10,18H2,1-3H3/q+1.
What are the key properties of N-[1-[(dimethylamino)methyl]cyclobutyl]-N-imidazo[1,5-a]pyrazin-4-ium-4-yl-4-methyl-2-thiophen-2-ylquinolin-7-amine?
N-[1-[(dimethylamino)methyl]cyclobutyl]-N-imidazo[1,5-a]pyrazin-4-ium-4-yl-4-methyl-2-thiophen-2-ylquinolin-7-amine has a molecular weight of 469.64 g/mol, XLogP of 5.73, 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-4-methyl-2-thiophen-2-ylquinolin-7-amine is sourced from PubChem (CID 90884090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).