methyl 5-[(2R,5S)-4-(4-chlorobenzoyl)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate

C22H26ClN3O3 — CID 59432823

IUPACmethyl 5-[(2R,5S)-4-(4-chlorobenzoyl)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
SMILESCC[C@H]1CN(c2ccc(C(=O)OC)nc2C)[C@H](C)CN1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H26ClN3O3/c1-5-18-13-25(20-11-10-19(22(28)29-4)24-15(20)3)14(2)12-26(18)21(27)16-6-8-17(23)9-7-16/h6-11,14,18H,5,12-13H2,1-4H3/t14-,18+/m1/s1
InChIKeyPQHJTVRWUWDNLT-KDOFPFPSSA-N
MW415.92 g/mol
LogP3.96
Rot. Bonds4

About methyl 5-[(2R,5S)-4-(4-chlorobenzoyl)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate

methyl 5-[(2R,5S)-4-(4-chlorobenzoyl)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate (PubChem CID 59432823) has the molecular formula C22H26ClN3O3 and a molecular weight of 415.92 g/mol. Its IUPAC name is methyl 5-[(2R,5S)-4-(4-chlorobenzoyl)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2R,5S)-4-(4-chlorobenzoyl)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
PubChem CID59432823
Molecular FormulaC22H26ClN3O3
Molecular Weight415.92 g/mol
Exact Mass415.17
IUPAC Namemethyl 5-[(2R,5S)-4-(4-chlorobenzoyl)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
SMILESCC[C@H]1CN(c2ccc(C(=O)OC)nc2C)[C@H](C)CN1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H26ClN3O3/c1-5-18-13-25(20-11-10-19(22(28)29-4)24-15(20)3)14(2)12-26(18)21(27)16-6-8-17(23)9-7-16/h6-11,14,18H,5,12-13H2,1-4H3/t14-,18+/m1/s1
InChIKeyPQHJTVRWUWDNLT-KDOFPFPSSA-N
XLogP3.96
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 5-[(2R,5S)-4-(4-chlorobenzoyl)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate with MolForge

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Related Compounds

CID 16031042
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CID 46394485
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CID 145968505
CID 12640160
CID 12640160
CID 12640229
CID 12640229
CID 12640233
CID 12640233
CID 12640244
CID 12640244
CID 18206057
CID 18206057
CID 23723262
CID 23723262
CID 29983056
CID 29983056

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2R,5S)-4-(4-chlorobenzoyl)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate?
The IUPAC name of methyl 5-[(2R,5S)-4-(4-chlorobenzoyl)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate (CID 59432823) is methyl 5-[(2R,5S)-4-(4-chlorobenzoyl)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[(2R,5S)-4-(4-chlorobenzoyl)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate?
The canonical SMILES for methyl 5-[(2R,5S)-4-(4-chlorobenzoyl)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate is CC[C@H]1CN(c2ccc(C(=O)OC)nc2C)[C@H](C)CN1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 5-[(2R,5S)-4-(4-chlorobenzoyl)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate?
The InChIKey is PQHJTVRWUWDNLT-KDOFPFPSSA-N. The full InChI is InChI=1S/C22H26ClN3O3/c1-5-18-13-25(20-11-10-19(22(28)29-4)24-15(20)3)14(2)12-26(18)21(27)16-6-8-17(23)9-7-16/h6-11,14,18H,5,12-13H2,1-4H3/t14-,18+/m1/s1.
What are the key properties of methyl 5-[(2R,5S)-4-(4-chlorobenzoyl)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate?
methyl 5-[(2R,5S)-4-(4-chlorobenzoyl)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate has a molecular weight of 415.92 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2R,5S)-4-(4-chlorobenzoyl)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate is sourced from PubChem (CID 59432823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).