N-[1-methyl-5-[2-(4-methylmorpholin-4-ium-4-yl)ethylcarbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide

C23H28N5O3+ — CID 23518726

IUPACN-[1-methyl-5-[2-(4-methylmorpholin-4-ium-4-yl)ethylcarbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide
SMILESCn1cc(NC(=O)c2cc3ccccc3cn2)cc1C(=O)NCC[N+]1(C)CCOCC1
InChIInChI=1S/C23H27N5O3/c1-27-16-19(26-22(29)20-13-17-5-3-4-6-18(17)15-25-20)14-21(27)23(30)24-7-8-28(2)9-11-31-12-10-28/h3-6,13-16H,7-12H2,1-2H3,(H-,24,26,29,30)/p+1
InChIKeySJFSQTKIYZPMAI-UHFFFAOYSA-O
MW422.51 g/mol
LogP2.03
Rot. Bonds6

About N-[1-methyl-5-[2-(4-methylmorpholin-4-ium-4-yl)ethylcarbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide

N-[1-methyl-5-[2-(4-methylmorpholin-4-ium-4-yl)ethylcarbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide (PubChem CID 23518726) has the molecular formula C23H28N5O3+ and a molecular weight of 422.51 g/mol. Its IUPAC name is N-[1-methyl-5-[2-(4-methylmorpholin-4-ium-4-yl)ethylcarbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[1-methyl-5-[2-(4-methylmorpholin-4-ium-4-yl)ethylcarbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide
PubChem CID23518726
Molecular FormulaC23H28N5O3+
Molecular Weight422.51 g/mol
Exact Mass422.22
IUPAC NameN-[1-methyl-5-[2-(4-methylmorpholin-4-ium-4-yl)ethylcarbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide
SMILESCn1cc(NC(=O)c2cc3ccccc3cn2)cc1C(=O)NCC[N+]1(C)CCOCC1
InChIInChI=1S/C23H27N5O3/c1-27-16-19(26-22(29)20-13-17-5-3-4-6-18(17)15-25-20)14-21(27)23(30)24-7-8-28(2)9-11-31-12-10-28/h3-6,13-16H,7-12H2,1-2H3,(H-,24,26,29,30)/p+1
InChIKeySJFSQTKIYZPMAI-UHFFFAOYSA-O
XLogP2.03
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(2-aminoethylcarbamoyl)-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide
CID 23518740
N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-2-carboxamide
CID 10984873
N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-1H-indole-2-carboxamide
CID 10952359
N-[1-methyl-5-[[4-[[1-methyl-2-(2-piperazin-1-ylethylcarbamoyl)imidazol-4-yl]carbamoyl]phenyl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide
CID 10009431
N-[5-[[5-[[1-[3-(dimethylamino)propyl]imidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide
CID 23729788
N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]imidazo[1,2-a]pyridine-2-carboxamide
CID 11006761
N-[5-[[4-[[2-[2-[4-(2-hydroxypropyl)piperazin-1-yl]ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide
CID 10372609
N-[1-methyl-5-[[4-[[1-methyl-2-[2-(4-methylsulfonylpiperazin-1-yl)ethylcarbamoyl]imidazol-4-yl]carbamoyl]phenyl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide
CID 10101426
N-[5-[[4-[[2-[2-[bis(2-methoxyethyl)amino]ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide
CID 10009905
tert-butyl 4-[2-[[4-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]benzoyl]amino]-1-methylimidazole-2-carbonyl]amino]ethyl]piperazine-1-carboxylate
CID 10372889
4-acetamido-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide
CID 59656712
sodium;1,4-dimethyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide;ethyl 3-amino-1,2-oxazole-5-carboxylate;ethyl 3-(isoquinoline-3-carbonylamino)-1,2-oxazole-5-carboxylate;3-(isoquinoline-3-carbonylamino)-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-1,2-oxazole-5-carboxamide;3-(isoquinoline-3-carbonylamino)-1,2-oxazole-5-carboxylic acid;isoquinoline-3-carboxylic acid;1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid;hydroxide
CID 159920313

Frequently Asked Questions

What is the IUPAC name of N-[1-methyl-5-[2-(4-methylmorpholin-4-ium-4-yl)ethylcarbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide?
The IUPAC name of N-[1-methyl-5-[2-(4-methylmorpholin-4-ium-4-yl)ethylcarbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide (CID 23518726) is N-[1-methyl-5-[2-(4-methylmorpholin-4-ium-4-yl)ethylcarbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[1-methyl-5-[2-(4-methylmorpholin-4-ium-4-yl)ethylcarbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[1-methyl-5-[2-(4-methylmorpholin-4-ium-4-yl)ethylcarbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide is Cn1cc(NC(=O)c2cc3ccccc3cn2)cc1C(=O)NCC[N+]1(C)CCOCC1.
What is the InChIKey of N-[1-methyl-5-[2-(4-methylmorpholin-4-ium-4-yl)ethylcarbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide?
The InChIKey is SJFSQTKIYZPMAI-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27N5O3/c1-27-16-19(26-22(29)20-13-17-5-3-4-6-18(17)15-25-20)14-21(27)23(30)24-7-8-28(2)9-11-31-12-10-28/h3-6,13-16H,7-12H2,1-2H3,(H-,24,26,29,30)/p+1.
What are the key properties of N-[1-methyl-5-[2-(4-methylmorpholin-4-ium-4-yl)ethylcarbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide?
N-[1-methyl-5-[2-(4-methylmorpholin-4-ium-4-yl)ethylcarbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-methyl-5-[2-(4-methylmorpholin-4-ium-4-yl)ethylcarbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 23518726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).