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

C34H42N5O3+ — CID 178150026

IUPAC4-[(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
SMILESC=CC(=O)[N+]1(C)CCN(C[C@@H](Oc2cc(C)c(C(=O)Nc3ncccc3C)cc2C)c2ccc(C3CC3)cn2)C[C@H]1C
InChIInChI=1S/C34H41N5O3/c1-7-32(40)39(6)16-15-38(20-25(39)5)21-31(29-13-12-27(19-36-29)26-10-11-26)42-30-18-23(3)28(17-24(30)4)34(41)37-33-22(2)9-8-14-35-33/h7-9,12-14,17-19,25-26,31H,1,10-11,15-16,20-21H2,2-6H3/p+1/t25-,31-,39?/m1/s1
InChIKeyNYQYJAOAVWWZLC-FCYOIXTLSA-O
MW568.74 g/mol
LogP5.51
Rot. Bonds9

About 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

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 (PubChem CID 178150026) has the molecular formula C34H42N5O3+ and a molecular weight of 568.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID178150026
Molecular FormulaC34H42N5O3+
Molecular Weight568.74 g/mol
Exact Mass568.33
IUPAC Name4-[(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
SMILESC=CC(=O)[N+]1(C)CCN(C[C@@H](Oc2cc(C)c(C(=O)Nc3ncccc3C)cc2C)c2ccc(C3CC3)cn2)C[C@H]1C
InChIInChI=1S/C34H41N5O3/c1-7-32(40)39(6)16-15-38(20-25(39)5)21-31(29-13-12-27(19-36-29)26-10-11-26)42-30-18-23(3)28(17-24(30)4)34(41)37-33-22(2)9-8-14-35-33/h7-9,12-14,17-19,25-26,31H,1,10-11,15-16,20-21H2,2-6H3/p+1/t25-,31-,39?/m1/s1
InChIKeyNYQYJAOAVWWZLC-FCYOIXTLSA-O
XLogP5.51
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.74
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
4-[1-(5-cyclopropyl-1,3-thiazol-2-yl)-2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]-3-N,6-dimethyl-1-N-(3-methyl-2-pyridinyl)benzene-1,3-dicarboxamide
CID 178150293
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
tert-butyl 4-[(2R)-2-[4-[(3-chloro-2-pyridinyl)carbamoyl]-2-(ethylcarbamoyl)-5-methylphenoxy]-2-(5-cyclopropyl-2-pyridinyl)ethyl]-6-methyl-3,5-dihydro-2H-pyrazin-1-ium-1-carboxylate
CID 178149207
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
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
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
1-N,4-dimethyl-6-[2-[(3R)-3-methylpiperazin-1-yl]-1-[4-(trifluoromethyl)-2-pyridinyl]ethoxy]-3-N-(3-methyl-2-pyridinyl)benzene-1,3-dicarboxamide
CID 178149208
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
4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-(2-methoxyethylcarbamoyl)-2-methylbenzoic acid
CID 178149169
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)[N+]1(C)CCN(C[C@@H](Oc2cc(C)c(C(=O)Nc3ncccc3C)cc2C)c2ccc(C3CC3)cn2)C[C@H]1C.
What is the InChIKey of 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?
The InChIKey is NYQYJAOAVWWZLC-FCYOIXTLSA-O. The full InChI is InChI=1S/C34H41N5O3/c1-7-32(40)39(6)16-15-38(20-25(39)5)21-31(29-13-12-27(19-36-29)26-10-11-26)42-30-18-23(3)28(17-24(30)4)34(41)37-33-22(2)9-8-14-35-33/h7-9,12-14,17-19,25-26,31H,1,10-11,15-16,20-21H2,2-6H3/p+1/t25-,31-,39?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 568.74 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178150026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).