methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate

C26H35ClN4O2 — CID 59432844

IUPACmethyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
SMILESCC[C@H]1CN(c2ccc(C(=O)OC)nc2C)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H35ClN4O2/c1-4-22-18-30(25-10-9-24(26(32)33-3)28-19(25)2)15-16-31(22)23-11-13-29(14-12-23)17-20-5-7-21(27)8-6-20/h5-10,22-23H,4,11-18H2,1-3H3/t22-/m0/s1
InChIKeyYFEIOHLDJZHUJM-QFIPXVFZSA-N
MW471.05 g/mol
LogP4.40
Rot. Bonds6

About methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate

methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate (PubChem CID 59432844) has the molecular formula C26H35ClN4O2 and a molecular weight of 471.05 g/mol. Its IUPAC name is methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
PubChem CID59432844
Molecular FormulaC26H35ClN4O2
Molecular Weight471.05 g/mol
Exact Mass470.24
IUPAC Namemethyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
SMILESCC[C@H]1CN(c2ccc(C(=O)OC)nc2C)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H35ClN4O2/c1-4-22-18-30(25-10-9-24(26(32)33-3)28-19(25)2)15-16-31(22)23-11-13-29(14-12-23)17-20-5-7-21(27)8-6-20/h5-10,22-23H,4,11-18H2,1-3H3/t22-/m0/s1
InChIKeyYFEIOHLDJZHUJM-QFIPXVFZSA-N
XLogP4.40
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.05
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate?
The IUPAC name of methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate (CID 59432844) is methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate?
The canonical SMILES for methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate is CC[C@H]1CN(c2ccc(C(=O)OC)nc2C)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate?
The InChIKey is YFEIOHLDJZHUJM-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H35ClN4O2/c1-4-22-18-30(25-10-9-24(26(32)33-3)28-19(25)2)15-16-31(22)23-11-13-29(14-12-23)17-20-5-7-21(27)8-6-20/h5-10,22-23H,4,11-18H2,1-3H3/t22-/m0/s1.
What are the key properties of methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate?
methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate has a molecular weight of 471.05 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate is sourced from PubChem (CID 59432844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).