methyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate

C23H35ClN4O4 — CID 59772637

IUPACmethyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCC[C@H]1CN(c2ncc(C(=O)OC)cc2Cl)CCN1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H35ClN4O4/c1-6-17-15-27(20-19(24)13-16(14-25-20)21(29)31-5)11-12-28(17)18-7-9-26(10-8-18)22(30)32-23(2,3)4/h13-14,17-18H,6-12,15H2,1-5H3/t17-/m0/s1
InChIKeyNUIJXAZZIMHIOS-KRWDZBQOSA-N
MW467.01 g/mol
LogP3.82
Rot. Bonds4

About methyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate

methyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 59772637) has the molecular formula C23H35ClN4O4 and a molecular weight of 467.01 g/mol. Its IUPAC name is methyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID59772637
Molecular FormulaC23H35ClN4O4
Molecular Weight467.01 g/mol
Exact Mass466.23
IUPAC Namemethyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCC[C@H]1CN(c2ncc(C(=O)OC)cc2Cl)CCN1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H35ClN4O4/c1-6-17-15-27(20-19(24)13-16(14-25-20)21(29)31-5)11-12-28(17)18-7-9-26(10-8-18)22(30)32-23(2,3)4/h13-14,17-18H,6-12,15H2,1-5H3/t17-/m0/s1
InChIKeyNUIJXAZZIMHIOS-KRWDZBQOSA-N
XLogP3.82
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.01
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate (CID 59772637) is methyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate is CC[C@H]1CN(c2ncc(C(=O)OC)cc2Cl)CCN1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of methyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is NUIJXAZZIMHIOS-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H35ClN4O4/c1-6-17-15-27(20-19(24)13-16(14-25-20)21(29)31-5)11-12-28(17)18-7-9-26(10-8-18)22(30)32-23(2,3)4/h13-14,17-18H,6-12,15H2,1-5H3/t17-/m0/s1.
What are the key properties of methyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate?
methyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 467.01 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-6-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 59772637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).