4-[(1S)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3,4-dimethyl-4-prop-2-enoylpiperazin-4-ium-1-yl]ethoxy]-N-(1,4-dimethylpyrazol-3-yl)-5-(1H-imidazol-2-yl)-1,2-dimethylcyclohexa-2,4-diene-1-carboxamide

C36H47N8O3+ — CID 178151503

IUPAC4-[(1S)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3,4-dimethyl-4-prop-2-enoylpiperazin-4-ium-1-yl]ethoxy]-N-(1,4-dimethylpyrazol-3-yl)-5-(1H-imidazol-2-yl)-1,2-dimethylcyclohexa-2,4-diene-1-carboxamide
SMILESC=CC(=O)[N+]1(C)CCN(C[C@H](OC2=C(c3ncc[nH]3)CC(C)(C(=O)Nc3nn(C)cc3C)C(C)=C2)c2ccc(C3CC3)cn2)C[C@H]1C
InChIInChI=1S/C36H46N8O3/c1-8-32(45)44(7)16-15-43(21-25(44)4)22-31(29-12-11-27(19-39-29)26-9-10-26)47-30-17-24(3)36(5,18-28(30)34-37-13-14-38-34)35(46)40-33-23(2)20-42(6)41-33/h8,11-14,17,19-20,25-26,31H,1,9-10,15-16,18,21-22H2,2-7H3,(H-,37,38,40,41,46)/p+1/t25-,31+,36?,44?/m1/s1
InChIKeySCDZFNYATGHVJR-AYXKAXKBSA-O
MW639.83 g/mol
LogP5.05
Rot. Bonds10

About 4-[(1S)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3,4-dimethyl-4-prop-2-enoylpiperazin-4-ium-1-yl]ethoxy]-N-(1,4-dimethylpyrazol-3-yl)-5-(1H-imidazol-2-yl)-1,2-dimethylcyclohexa-2,4-diene-1-carboxamide

4-[(1S)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3,4-dimethyl-4-prop-2-enoylpiperazin-4-ium-1-yl]ethoxy]-N-(1,4-dimethylpyrazol-3-yl)-5-(1H-imidazol-2-yl)-1,2-dimethylcyclohexa-2,4-diene-1-carboxamide (PubChem CID 178151503) has the molecular formula C36H47N8O3+ and a molecular weight of 639.83 g/mol. Its IUPAC name is 4-[(1S)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3,4-dimethyl-4-prop-2-enoylpiperazin-4-ium-1-yl]ethoxy]-N-(1,4-dimethylpyrazol-3-yl)-5-(1H-imidazol-2-yl)-1,2-dimethylcyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name4-[(1S)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3,4-dimethyl-4-prop-2-enoylpiperazin-4-ium-1-yl]ethoxy]-N-(1,4-dimethylpyrazol-3-yl)-5-(1H-imidazol-2-yl)-1,2-dimethylcyclohexa-2,4-diene-1-carboxamide
PubChem CID178151503
Molecular FormulaC36H47N8O3+
Molecular Weight639.83 g/mol
Exact Mass639.38
IUPAC Name4-[(1S)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3,4-dimethyl-4-prop-2-enoylpiperazin-4-ium-1-yl]ethoxy]-N-(1,4-dimethylpyrazol-3-yl)-5-(1H-imidazol-2-yl)-1,2-dimethylcyclohexa-2,4-diene-1-carboxamide
SMILESC=CC(=O)[N+]1(C)CCN(C[C@H](OC2=C(c3ncc[nH]3)CC(C)(C(=O)Nc3nn(C)cc3C)C(C)=C2)c2ccc(C3CC3)cn2)C[C@H]1C
InChIInChI=1S/C36H46N8O3/c1-8-32(45)44(7)16-15-43(21-25(44)4)22-31(29-12-11-27(19-39-29)26-9-10-26)47-30-17-24(3)36(5,18-28(30)34-37-13-14-38-34)35(46)40-33-23(2)20-42(6)41-33/h8,11-14,17,19-20,25-26,31H,1,9-10,15-16,18,21-22H2,2-7H3,(H-,37,38,40,41,46)/p+1/t25-,31+,36?,44?/m1/s1
InChIKeySCDZFNYATGHVJR-AYXKAXKBSA-O
XLogP5.05
TPSA118.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.83
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-[(1S)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3,4-dimethyl-4-prop-2-enoylpiperazin-4-ium-1-yl]ethoxy]-N-(1,4-dimethylpyrazol-3-yl)-5-(1H-imidazol-2-yl)-1,2-dimethylcyclohexa-2,4-diene-1-carboxamide with MolForge

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Related Compounds

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
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
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
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
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
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-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-(2-oxo-1H-pyrazin-3-yl)benzamide
CID 178149689
4-[[1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methylpiperazin-1-yl]ethyl]amino]-2-methyl-N-(3-methyl-2-pyridinyl)-5-methylsulfonylbenzamide
CID 178149309
1-[(3S)-3-[6-(1H-imidazol-2-yl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone
CID 125014709
tert-butyl (2R)-4-[2-(5-cyclopropyl-2-pyridinyl)-2-[5-methyl-4-[(3-methyl-2-pyridinyl)carbamoyl]-2-methylsulfonylanilino]ethyl]-2-methylpiperazine-1-carboxylate
CID 178151052
tert-butyl 4-[2-(5-cyclopropyl-2-pyridinyl)-2-hydroxyethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
CID 178150649
tert-butyl 4-[2-chloro-2-(5-cyclopropyl-2-pyridinyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
CID 178150510

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3,4-dimethyl-4-prop-2-enoylpiperazin-4-ium-1-yl]ethoxy]-N-(1,4-dimethylpyrazol-3-yl)-5-(1H-imidazol-2-yl)-1,2-dimethylcyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 4-[(1S)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3,4-dimethyl-4-prop-2-enoylpiperazin-4-ium-1-yl]ethoxy]-N-(1,4-dimethylpyrazol-3-yl)-5-(1H-imidazol-2-yl)-1,2-dimethylcyclohexa-2,4-diene-1-carboxamide (CID 178151503) is 4-[(1S)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3,4-dimethyl-4-prop-2-enoylpiperazin-4-ium-1-yl]ethoxy]-N-(1,4-dimethylpyrazol-3-yl)-5-(1H-imidazol-2-yl)-1,2-dimethylcyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 4-[(1S)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3,4-dimethyl-4-prop-2-enoylpiperazin-4-ium-1-yl]ethoxy]-N-(1,4-dimethylpyrazol-3-yl)-5-(1H-imidazol-2-yl)-1,2-dimethylcyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 4-[(1S)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3,4-dimethyl-4-prop-2-enoylpiperazin-4-ium-1-yl]ethoxy]-N-(1,4-dimethylpyrazol-3-yl)-5-(1H-imidazol-2-yl)-1,2-dimethylcyclohexa-2,4-diene-1-carboxamide is C=CC(=O)[N+]1(C)CCN(C[C@H](OC2=C(c3ncc[nH]3)CC(C)(C(=O)Nc3nn(C)cc3C)C(C)=C2)c2ccc(C3CC3)cn2)C[C@H]1C.
What is the InChIKey of 4-[(1S)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3,4-dimethyl-4-prop-2-enoylpiperazin-4-ium-1-yl]ethoxy]-N-(1,4-dimethylpyrazol-3-yl)-5-(1H-imidazol-2-yl)-1,2-dimethylcyclohexa-2,4-diene-1-carboxamide?
The InChIKey is SCDZFNYATGHVJR-AYXKAXKBSA-O. The full InChI is InChI=1S/C36H46N8O3/c1-8-32(45)44(7)16-15-43(21-25(44)4)22-31(29-12-11-27(19-39-29)26-9-10-26)47-30-17-24(3)36(5,18-28(30)34-37-13-14-38-34)35(46)40-33-23(2)20-42(6)41-33/h8,11-14,17,19-20,25-26,31H,1,9-10,15-16,18,21-22H2,2-7H3,(H-,37,38,40,41,46)/p+1/t25-,31+,36?,44?/m1/s1.
What are the key properties of 4-[(1S)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3,4-dimethyl-4-prop-2-enoylpiperazin-4-ium-1-yl]ethoxy]-N-(1,4-dimethylpyrazol-3-yl)-5-(1H-imidazol-2-yl)-1,2-dimethylcyclohexa-2,4-diene-1-carboxamide?
4-[(1S)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3,4-dimethyl-4-prop-2-enoylpiperazin-4-ium-1-yl]ethoxy]-N-(1,4-dimethylpyrazol-3-yl)-5-(1H-imidazol-2-yl)-1,2-dimethylcyclohexa-2,4-diene-1-carboxamide has a molecular weight of 639.83 g/mol, XLogP of 5.05, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3,4-dimethyl-4-prop-2-enoylpiperazin-4-ium-1-yl]ethoxy]-N-(1,4-dimethylpyrazol-3-yl)-5-(1H-imidazol-2-yl)-1,2-dimethylcyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 178151503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).