methyl 6-bromo-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-2-carboxylate;methyl 6-bromo-5-[(3S)-3-ethylpiperazin-1-yl]pyridine-2-carboxylate

C38H48Br2ClN7O5 — CID 159243269

IUPACmethyl 6-bromo-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-2-carboxylate;methyl 6-bromo-5-[(3S)-3-ethylpiperazin-1-yl]pyridine-2-carboxylate
SMILESCC[C@H]1CN(c2ccc(C(=O)OC)nc2Br)CCN1.CC[C@H]1CN(c2ccc(C(=O)OC)nc2Br)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H30BrClN4O3.C13H18BrN3O2/c1-3-19-16-30(22-9-8-21(25(33)34-2)28-23(22)26)14-15-31(19)20-10-12-29(13-11-20)24(32)17-4-6-18(27)7-5-17;1-3-9-8-17(7-6-15-9)11-5-4-10(13(18)19-2)16-12(11)14/h4-9,19-20H,3,10-16H2,1-2H3;4-5,9,15H,3,6-8H2,1-2H3/t19-;9-/m00/s1
InChIKeyKUIZTCFUUGRTLQ-ASZMHTPESA-N
MW878.11 g/mol
LogP6.31
Rot. Bonds8

About methyl 6-bromo-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-2-carboxylate;methyl 6-bromo-5-[(3S)-3-ethylpiperazin-1-yl]pyridine-2-carboxylate

methyl 6-bromo-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-2-carboxylate;methyl 6-bromo-5-[(3S)-3-ethylpiperazin-1-yl]pyridine-2-carboxylate (PubChem CID 159243269) has the molecular formula C38H48Br2ClN7O5 and a molecular weight of 878.11 g/mol. Its IUPAC name is methyl 6-bromo-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-2-carboxylate;methyl 6-bromo-5-[(3S)-3-ethylpiperazin-1-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-2-carboxylate;methyl 6-bromo-5-[(3S)-3-ethylpiperazin-1-yl]pyridine-2-carboxylate
PubChem CID159243269
Molecular FormulaC38H48Br2ClN7O5
Molecular Weight878.11 g/mol
Exact Mass875.18
IUPAC Namemethyl 6-bromo-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-2-carboxylate;methyl 6-bromo-5-[(3S)-3-ethylpiperazin-1-yl]pyridine-2-carboxylate
SMILESCC[C@H]1CN(c2ccc(C(=O)OC)nc2Br)CCN1.CC[C@H]1CN(c2ccc(C(=O)OC)nc2Br)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H30BrClN4O3.C13H18BrN3O2/c1-3-19-16-30(22-9-8-21(25(33)34-2)28-23(22)26)14-15-31(19)20-10-12-29(13-11-20)24(32)17-4-6-18(27)7-5-17;1-3-9-8-17(7-6-15-9)11-5-4-10(13(18)19-2)16-12(11)14/h4-9,19-20H,3,10-16H2,1-2H3;4-5,9,15H,3,6-8H2,1-2H3/t19-;9-/m00/s1
InChIKeyKUIZTCFUUGRTLQ-ASZMHTPESA-N
XLogP6.31
TPSA120.44 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.11
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 6-bromo-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-2-carboxylate;methyl 6-bromo-5-[(3S)-3-ethylpiperazin-1-yl]pyridine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 5-[(3S)-4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
CID 59432826
methyl 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
CID 59395989
methyl 5-[(2R,5S)-4-(4-chlorobenzoyl)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
CID 59432823
methyl 6-bromo-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-2-carboxylate
CID 59432824
methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
CID 59432825
methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
CID 59432844
methyl 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;methyl 5-[(2R,5S)-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyridine-2-carboxylate;hydrochloride
CID 157198561
5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-ethyl-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
CID 157360753
5-[(3S)-4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropyl-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
CID 157680577
3-aminopiperidine-2,6-dione;3-(2-chloro-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)piperidine-2,6-dione;methyl 3-(bromomethyl)-6-chloropyridine-2-carboxylate;methyl 6-chloro-3-methylpyridine-2-carboxylate;hydrochloride
CID 157703829
methyl 6-bromo-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-2-carboxylate;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
CID 158954901
5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropyl-6-methylpyridine-2-carboxamide;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
CID 158975074

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-2-carboxylate;methyl 6-bromo-5-[(3S)-3-ethylpiperazin-1-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-bromo-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-2-carboxylate;methyl 6-bromo-5-[(3S)-3-ethylpiperazin-1-yl]pyridine-2-carboxylate (CID 159243269) is methyl 6-bromo-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-2-carboxylate;methyl 6-bromo-5-[(3S)-3-ethylpiperazin-1-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-2-carboxylate;methyl 6-bromo-5-[(3S)-3-ethylpiperazin-1-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-bromo-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-2-carboxylate;methyl 6-bromo-5-[(3S)-3-ethylpiperazin-1-yl]pyridine-2-carboxylate is CC[C@H]1CN(c2ccc(C(=O)OC)nc2Br)CCN1.CC[C@H]1CN(c2ccc(C(=O)OC)nc2Br)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of methyl 6-bromo-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-2-carboxylate;methyl 6-bromo-5-[(3S)-3-ethylpiperazin-1-yl]pyridine-2-carboxylate?
The InChIKey is KUIZTCFUUGRTLQ-ASZMHTPESA-N. The full InChI is InChI=1S/C25H30BrClN4O3.C13H18BrN3O2/c1-3-19-16-30(22-9-8-21(25(33)34-2)28-23(22)26)14-15-31(19)20-10-12-29(13-11-20)24(32)17-4-6-18(27)7-5-17;1-3-9-8-17(7-6-15-9)11-5-4-10(13(18)19-2)16-12(11)14/h4-9,19-20H,3,10-16H2,1-2H3;4-5,9,15H,3,6-8H2,1-2H3/t19-;9-/m00/s1.
What are the key properties of methyl 6-bromo-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-2-carboxylate;methyl 6-bromo-5-[(3S)-3-ethylpiperazin-1-yl]pyridine-2-carboxylate?
methyl 6-bromo-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-2-carboxylate;methyl 6-bromo-5-[(3S)-3-ethylpiperazin-1-yl]pyridine-2-carboxylate has a molecular weight of 878.11 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-2-carboxylate;methyl 6-bromo-5-[(3S)-3-ethylpiperazin-1-yl]pyridine-2-carboxylate is sourced from PubChem (CID 159243269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).