methyl 5-[(3S)-3-ethyl-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxylate

C27H38N4O2 — CID 70861176

IUPACmethyl 5-[(3S)-3-ethyl-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxylate
SMILESCC[C@H]1CN(c2ccc(C(=O)OC)nc2C)CCN1C1CCN(Cc2ccc(C)cc2)CC1
InChIInChI=1S/C27H38N4O2/c1-5-23-19-30(26-11-10-25(27(32)33-4)28-21(26)3)16-17-31(23)24-12-14-29(15-13-24)18-22-8-6-20(2)7-9-22/h6-11,23-24H,5,12-19H2,1-4H3/t23-/m0/s1
InChIKeyRFGTYHQCOPUTSD-QHCPKHFHSA-N
MW450.63 g/mol
LogP4.05
Rot. Bonds6

About methyl 5-[(3S)-3-ethyl-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxylate

methyl 5-[(3S)-3-ethyl-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxylate (PubChem CID 70861176) has the molecular formula C27H38N4O2 and a molecular weight of 450.63 g/mol. Its IUPAC name is methyl 5-[(3S)-3-ethyl-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3S)-3-ethyl-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxylate
PubChem CID70861176
Molecular FormulaC27H38N4O2
Molecular Weight450.63 g/mol
Exact Mass450.30
IUPAC Namemethyl 5-[(3S)-3-ethyl-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxylate
SMILESCC[C@H]1CN(c2ccc(C(=O)OC)nc2C)CCN1C1CCN(Cc2ccc(C)cc2)CC1
InChIInChI=1S/C27H38N4O2/c1-5-23-19-30(26-11-10-25(27(32)33-4)28-21(26)3)16-17-31(23)24-12-14-29(15-13-24)18-22-8-6-20(2)7-9-22/h6-11,23-24H,5,12-19H2,1-4H3/t23-/m0/s1
InChIKeyRFGTYHQCOPUTSD-QHCPKHFHSA-N
XLogP4.05
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3S)-3-ethyl-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxylate?
The IUPAC name of methyl 5-[(3S)-3-ethyl-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxylate (CID 70861176) is methyl 5-[(3S)-3-ethyl-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[(3S)-3-ethyl-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxylate?
The canonical SMILES for methyl 5-[(3S)-3-ethyl-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxylate is CC[C@H]1CN(c2ccc(C(=O)OC)nc2C)CCN1C1CCN(Cc2ccc(C)cc2)CC1.
What is the InChIKey of methyl 5-[(3S)-3-ethyl-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxylate?
The InChIKey is RFGTYHQCOPUTSD-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H38N4O2/c1-5-23-19-30(26-11-10-25(27(32)33-4)28-21(26)3)16-17-31(23)24-12-14-29(15-13-24)18-22-8-6-20(2)7-9-22/h6-11,23-24H,5,12-19H2,1-4H3/t23-/m0/s1.
What are the key properties of methyl 5-[(3S)-3-ethyl-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxylate?
methyl 5-[(3S)-3-ethyl-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxylate has a molecular weight of 450.63 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3S)-3-ethyl-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyridine-2-carboxylate is sourced from PubChem (CID 70861176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).