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

C23H35BrN4O4 — CID 59432841

IUPACmethyl 6-bromo-5-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-2-carboxylate
SMILESCC[C@H]1CN(c2ccc(C(=O)OC)nc2Br)CCN1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H35BrN4O4/c1-6-16-15-27(19-8-7-18(21(29)31-5)25-20(19)24)13-14-28(16)17-9-11-26(12-10-17)22(30)32-23(2,3)4/h7-8,16-17H,6,9-15H2,1-5H3/t16-/m0/s1
InChIKeyTXYQNDDOYJDQRR-INIZCTEOSA-N
MW511.46 g/mol
LogP3.93
Rot. Bonds4

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

methyl 6-bromo-5-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-2-carboxylate (PubChem CID 59432841) has the molecular formula C23H35BrN4O4 and a molecular weight of 511.46 g/mol. Its IUPAC name is methyl 6-bromo-5-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-5-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-2-carboxylate
PubChem CID59432841
Molecular FormulaC23H35BrN4O4
Molecular Weight511.46 g/mol
Exact Mass510.18
IUPAC Namemethyl 6-bromo-5-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-2-carboxylate
SMILESCC[C@H]1CN(c2ccc(C(=O)OC)nc2Br)CCN1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H35BrN4O4/c1-6-16-15-27(19-8-7-18(21(29)31-5)25-20(19)24)13-14-28(16)17-9-11-26(12-10-17)22(30)32-23(2,3)4/h7-8,16-17H,6,9-15H2,1-5H3/t16-/m0/s1
InChIKeyTXYQNDDOYJDQRR-INIZCTEOSA-N
XLogP3.93
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.46
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-5-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-bromo-5-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-2-carboxylate (CID 59432841) is methyl 6-bromo-5-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-5-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-bromo-5-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-2-carboxylate is CC[C@H]1CN(c2ccc(C(=O)OC)nc2Br)CCN1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of methyl 6-bromo-5-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-2-carboxylate?
The InChIKey is TXYQNDDOYJDQRR-INIZCTEOSA-N. The full InChI is InChI=1S/C23H35BrN4O4/c1-6-16-15-27(19-8-7-18(21(29)31-5)25-20(19)24)13-14-28(16)17-9-11-26(12-10-17)22(30)32-23(2,3)4/h7-8,16-17H,6,9-15H2,1-5H3/t16-/m0/s1.
What are the key properties of methyl 6-bromo-5-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-2-carboxylate?
methyl 6-bromo-5-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-2-carboxylate has a molecular weight of 511.46 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-5-[(3S)-3-ethyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperazin-1-yl]pyridine-2-carboxylate is sourced from PubChem (CID 59432841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).