methyl 5-[(3S)-4-[1-[(4-chloro-3-fluorophenyl)-hydroxymethylidene]piperidin-1-ium-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate

C26H33ClFN4O3+ — CID 143544888

IUPACmethyl 5-[(3S)-4-[1-[(4-chloro-3-fluorophenyl)-hydroxymethylidene]piperidin-1-ium-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
SMILESCC[C@H]1CN(c2ccc(C(=O)OC)nc2C)CCN1C1CC[N+](=C(O)c2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C26H32ClFN4O3/c1-4-19-16-31(24-8-7-23(26(34)35-3)29-17(24)2)13-14-32(19)20-9-11-30(12-10-20)25(33)18-5-6-21(27)22(28)15-18/h5-8,15,19-20H,4,9-14,16H2,1-3H3/p+1/t19-/m0/s1
InChIKeyQRIZEVDHTQVABD-IBGZPJMESA-O
MW504.03 g/mol
LogP4.05
Rot. Bonds5

About methyl 5-[(3S)-4-[1-[(4-chloro-3-fluorophenyl)-hydroxymethylidene]piperidin-1-ium-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate

methyl 5-[(3S)-4-[1-[(4-chloro-3-fluorophenyl)-hydroxymethylidene]piperidin-1-ium-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate (PubChem CID 143544888) has the molecular formula C26H33ClFN4O3+ and a molecular weight of 504.03 g/mol. Its IUPAC name is methyl 5-[(3S)-4-[1-[(4-chloro-3-fluorophenyl)-hydroxymethylidene]piperidin-1-ium-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3S)-4-[1-[(4-chloro-3-fluorophenyl)-hydroxymethylidene]piperidin-1-ium-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
PubChem CID143544888
Molecular FormulaC26H33ClFN4O3+
Molecular Weight504.03 g/mol
Exact Mass503.22
IUPAC Namemethyl 5-[(3S)-4-[1-[(4-chloro-3-fluorophenyl)-hydroxymethylidene]piperidin-1-ium-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
SMILESCC[C@H]1CN(c2ccc(C(=O)OC)nc2C)CCN1C1CC[N+](=C(O)c2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C26H32ClFN4O3/c1-4-19-16-31(24-8-7-23(26(34)35-3)29-17(24)2)13-14-32(19)20-9-11-30(12-10-20)25(33)18-5-6-21(27)22(28)15-18/h5-8,15,19-20H,4,9-14,16H2,1-3H3/p+1/t19-/m0/s1
InChIKeyQRIZEVDHTQVABD-IBGZPJMESA-O
XLogP4.05
TPSA68.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.03
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 5-[(3S)-4-[1-[(4-chloro-3-fluorophenyl)-hydroxymethylidene]piperidin-1-ium-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate with MolForge

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Related Compounds

6-(3-Chloro-4-fluoro-phenyl)-8-ethyl-8-methyl-5,6,7,8-tetrahydro-[1,5]naphthyridine-2-carboxylic acid
CID 56591699
Methyl 6-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]pyridine-2-carboxylate
CID 46394485
5-[(3-Chlorophenyl)methyl-methylamino]-6-methylpyridine-2-carboxylic acid
CID 12640233
6-(3-Chloro-4-fluoro-phenyl)-8-methyl-8-vinyl-5,6,7,8-tetrahydro-[1,5]naphthyridine-2-carboxylic acid
CID 56591698
6-(3-Chloro-4-fluoro-phenyl)-8-ethyl-8-methyl-5-(3-methyl-butyl)-5,6,7,8-tetrahydro-[1,5]naphthyridine-2-carboxylic acid
CID 56591700
methyl 5-[(3S)-4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
CID 59432826
6-(3-Chloro-4-fluoro-phenyl)-8-ethyl-8-methyl-5,6,7,8-tetrahydro-[1,5]naphthyridine-2-carboxylic acid methyl ester
CID 66587522
6-(3-Chloro-4-fluoro-phenyl)-8-ethyl-8-methyl-5-(3-methyl-butyl)-5,6,7,8-tetrahydro-[1,5]naphthyridine-2-carboxylic acid methyl ester
CID 66587705
6-(3-Chloro-4-fluoro-phenyl)-8-methyl-8-vinyl-5,6,7,8-tetrahydro-[1,5]naphthyridine-2-carboxylic acid methyl ester
CID 66587790
11-[[2-(4-Chlorophenyl)phenyl]methyl]-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 67154973
3-[[2-(4-Chlorophenyl)phenyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]naphthyridine-8-carboxylic acid;2,2,2-trifluoroacetic acid
CID 67155034
methyl 5-[(3S)-3-ethyl-4-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxylate
CID 68248517

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3S)-4-[1-[(4-chloro-3-fluorophenyl)-hydroxymethylidene]piperidin-1-ium-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate?
The IUPAC name of methyl 5-[(3S)-4-[1-[(4-chloro-3-fluorophenyl)-hydroxymethylidene]piperidin-1-ium-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate (CID 143544888) is methyl 5-[(3S)-4-[1-[(4-chloro-3-fluorophenyl)-hydroxymethylidene]piperidin-1-ium-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[(3S)-4-[1-[(4-chloro-3-fluorophenyl)-hydroxymethylidene]piperidin-1-ium-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate?
The canonical SMILES for methyl 5-[(3S)-4-[1-[(4-chloro-3-fluorophenyl)-hydroxymethylidene]piperidin-1-ium-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate is CC[C@H]1CN(c2ccc(C(=O)OC)nc2C)CCN1C1CC[N+](=C(O)c2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of methyl 5-[(3S)-4-[1-[(4-chloro-3-fluorophenyl)-hydroxymethylidene]piperidin-1-ium-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate?
The InChIKey is QRIZEVDHTQVABD-IBGZPJMESA-O. The full InChI is InChI=1S/C26H32ClFN4O3/c1-4-19-16-31(24-8-7-23(26(34)35-3)29-17(24)2)13-14-32(19)20-9-11-30(12-10-20)25(33)18-5-6-21(27)22(28)15-18/h5-8,15,19-20H,4,9-14,16H2,1-3H3/p+1/t19-/m0/s1.
What are the key properties of methyl 5-[(3S)-4-[1-[(4-chloro-3-fluorophenyl)-hydroxymethylidene]piperidin-1-ium-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate?
methyl 5-[(3S)-4-[1-[(4-chloro-3-fluorophenyl)-hydroxymethylidene]piperidin-1-ium-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate has a molecular weight of 504.03 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3S)-4-[1-[(4-chloro-3-fluorophenyl)-hydroxymethylidene]piperidin-1-ium-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate is sourced from PubChem (CID 143544888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).