5-[1-(5-cyclopropyl-2-pyridinyl)-2-[(2S)-2,6-dimethyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl]ethoxy]-N-[4-(dimethylcarbamoyl)-2-methylphenyl]-3-methylpyridine-2-carboxamide

C36H43N6O4+ — CID 178149966

IUPAC5-[1-(5-cyclopropyl-2-pyridinyl)-2-[(2S)-2,6-dimethyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl]ethoxy]-N-[4-(dimethylcarbamoyl)-2-methylphenyl]-3-methylpyridine-2-carboxamide
SMILESC=CC(=O)[N+]1=C(C)CN(CC(Oc2cnc(C(=O)Nc3ccc(C(=O)N(C)C)cc3C)c(C)c2)c2ccc(C3CC3)cn2)C[C@@H]1C
InChIInChI=1S/C36H42N6O4/c1-8-33(43)42-24(4)19-41(20-25(42)5)21-32(31-14-12-28(17-37-31)26-9-10-26)46-29-16-23(3)34(38-18-29)35(44)39-30-13-11-27(15-22(30)2)36(45)40(6)7/h8,11-18,24,26,32H,1,9-10,19-21H2,2-7H3/p+1/t24-,32?/m0/s1
InChIKeyKHTJGDGKVKVHMS-RUBXLXHKSA-O
MW623.78 g/mol
LogP4.94
Rot. Bonds10

About 5-[1-(5-cyclopropyl-2-pyridinyl)-2-[(2S)-2,6-dimethyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl]ethoxy]-N-[4-(dimethylcarbamoyl)-2-methylphenyl]-3-methylpyridine-2-carboxamide

5-[1-(5-cyclopropyl-2-pyridinyl)-2-[(2S)-2,6-dimethyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl]ethoxy]-N-[4-(dimethylcarbamoyl)-2-methylphenyl]-3-methylpyridine-2-carboxamide (PubChem CID 178149966) has the molecular formula C36H43N6O4+ and a molecular weight of 623.78 g/mol. Its IUPAC name is 5-[1-(5-cyclopropyl-2-pyridinyl)-2-[(2S)-2,6-dimethyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl]ethoxy]-N-[4-(dimethylcarbamoyl)-2-methylphenyl]-3-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[1-(5-cyclopropyl-2-pyridinyl)-2-[(2S)-2,6-dimethyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl]ethoxy]-N-[4-(dimethylcarbamoyl)-2-methylphenyl]-3-methylpyridine-2-carboxamide
PubChem CID178149966
Molecular FormulaC36H43N6O4+
Molecular Weight623.78 g/mol
Exact Mass623.33
IUPAC Name5-[1-(5-cyclopropyl-2-pyridinyl)-2-[(2S)-2,6-dimethyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl]ethoxy]-N-[4-(dimethylcarbamoyl)-2-methylphenyl]-3-methylpyridine-2-carboxamide
SMILESC=CC(=O)[N+]1=C(C)CN(CC(Oc2cnc(C(=O)Nc3ccc(C(=O)N(C)C)cc3C)c(C)c2)c2ccc(C3CC3)cn2)C[C@@H]1C
InChIInChI=1S/C36H42N6O4/c1-8-33(43)42-24(4)19-41(20-25(42)5)21-32(31-14-12-28(17-37-31)26-9-10-26)46-29-16-23(3)34(38-18-29)35(44)39-30-13-11-27(15-22(30)2)36(45)40(6)7/h8,11-18,24,26,32H,1,9-10,19-21H2,2-7H3/p+1/t24-,32?/m0/s1
InChIKeyKHTJGDGKVKVHMS-RUBXLXHKSA-O
XLogP4.94
TPSA107.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.78
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-[[5-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methylpiperazin-1-yl]ethoxy]-3-fluoropyridine-2-carbonyl]amino]-N,N,5-trimethylpyridine-3-carboxamide
CID 178151009
3-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-2-N-ethyl-5-methyl-6-N-(1-methylpyrazol-3-yl)pyridine-2,6-dicarboxamide
CID 178149904
N,N,5-trimethyl-6-[[3-methyl-5-[(1S)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethoxy]pyridine-2-carbonyl]amino]pyridine-3-carboxamide
CID 178149059
4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3,4-dimethyl-4-prop-2-enoylpiperazin-4-ium-1-yl]ethoxy]-2,5-dimethyl-N-(3-methyl-2-pyridinyl)benzamide
CID 178150026
5-[(1S)-1-[3-(difluoromethyl)phenyl]-2-(6-methyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethoxy]-3-methylpyridine-2-carboxylic acid
CID 178150289
4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-ethynylpiperazin-1-yl]ethoxy]-3-N-ethyl-1-N-(5-methoxy-3-methyl-2-pyridinyl)-6-methylbenzene-1,3-dicarboxamide
CID 178149300
5-[[1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]amino]-6-(ethylcarbamoyl)-3-methylpyridine-2-carboxylic acid
CID 178149138
4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid
CID 178151501
4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[2-[ethyl(prop-2-enoyl)amino]ethyl-methanidylamino]ethoxy]-2-methyl-5-(methyl-methylimino-sulfanylidene-λ6-sulfanyl)-N-(3-methyl-2-pyridinyl)benzamide;lawrencium
CID 178151308
1-N-(5-cyano-3-methyl-2-pyridinyl)-4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[methyl-[2-[prop-2-enoyl(prop-2-ynyl)amino]ethyl]amino]ethoxy]-3-N-ethyl-6-methylbenzene-1,3-dicarboxamide
CID 178149536
tert-butyl 4-[2-(5-cyclopropyl-2-pyridinyl)-2-(4-methoxycarbonyl-2,5-dimethylanilino)ethyl]-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
CID 178150220
N-(2-cyclobutylethyl)-4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzamide
CID 178151284

Frequently Asked Questions

What is the IUPAC name of 5-[1-(5-cyclopropyl-2-pyridinyl)-2-[(2S)-2,6-dimethyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl]ethoxy]-N-[4-(dimethylcarbamoyl)-2-methylphenyl]-3-methylpyridine-2-carboxamide?
The IUPAC name of 5-[1-(5-cyclopropyl-2-pyridinyl)-2-[(2S)-2,6-dimethyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl]ethoxy]-N-[4-(dimethylcarbamoyl)-2-methylphenyl]-3-methylpyridine-2-carboxamide (CID 178149966) is 5-[1-(5-cyclopropyl-2-pyridinyl)-2-[(2S)-2,6-dimethyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl]ethoxy]-N-[4-(dimethylcarbamoyl)-2-methylphenyl]-3-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[1-(5-cyclopropyl-2-pyridinyl)-2-[(2S)-2,6-dimethyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl]ethoxy]-N-[4-(dimethylcarbamoyl)-2-methylphenyl]-3-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[1-(5-cyclopropyl-2-pyridinyl)-2-[(2S)-2,6-dimethyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl]ethoxy]-N-[4-(dimethylcarbamoyl)-2-methylphenyl]-3-methylpyridine-2-carboxamide is C=CC(=O)[N+]1=C(C)CN(CC(Oc2cnc(C(=O)Nc3ccc(C(=O)N(C)C)cc3C)c(C)c2)c2ccc(C3CC3)cn2)C[C@@H]1C.
What is the InChIKey of 5-[1-(5-cyclopropyl-2-pyridinyl)-2-[(2S)-2,6-dimethyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl]ethoxy]-N-[4-(dimethylcarbamoyl)-2-methylphenyl]-3-methylpyridine-2-carboxamide?
The InChIKey is KHTJGDGKVKVHMS-RUBXLXHKSA-O. The full InChI is InChI=1S/C36H42N6O4/c1-8-33(43)42-24(4)19-41(20-25(42)5)21-32(31-14-12-28(17-37-31)26-9-10-26)46-29-16-23(3)34(38-18-29)35(44)39-30-13-11-27(15-22(30)2)36(45)40(6)7/h8,11-18,24,26,32H,1,9-10,19-21H2,2-7H3/p+1/t24-,32?/m0/s1.
What are the key properties of 5-[1-(5-cyclopropyl-2-pyridinyl)-2-[(2S)-2,6-dimethyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl]ethoxy]-N-[4-(dimethylcarbamoyl)-2-methylphenyl]-3-methylpyridine-2-carboxamide?
5-[1-(5-cyclopropyl-2-pyridinyl)-2-[(2S)-2,6-dimethyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl]ethoxy]-N-[4-(dimethylcarbamoyl)-2-methylphenyl]-3-methylpyridine-2-carboxamide has a molecular weight of 623.78 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(5-cyclopropyl-2-pyridinyl)-2-[(2S)-2,6-dimethyl-1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl]ethoxy]-N-[4-(dimethylcarbamoyl)-2-methylphenyl]-3-methylpyridine-2-carboxamide is sourced from PubChem (CID 178149966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).