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

C25H30BrClN4O3 — CID 59432824

IUPACmethyl 6-bromo-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-2-carboxylate
SMILESCC[C@H]1CN(c2ccc(C(=O)OC)nc2Br)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H30BrClN4O3/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/h4-9,19-20H,3,10-16H2,1-2H3/t19-/m0/s1
InChIKeyHSYMRNIFVULBAC-IBGZPJMESA-N
MW549.90 g/mol
LogP4.49
Rot. Bonds5

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)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-2-carboxylate (PubChem CID 59432824) has the molecular formula C25H30BrClN4O3 and a molecular weight of 549.90 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.

Molecular Properties

Compound Namemethyl 6-bromo-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-2-carboxylate
PubChem CID59432824
Molecular FormulaC25H30BrClN4O3
Molecular Weight549.90 g/mol
Exact Mass548.12
IUPAC Namemethyl 6-bromo-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-2-carboxylate
SMILESCC[C@H]1CN(c2ccc(C(=O)OC)nc2Br)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H30BrClN4O3/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/h4-9,19-20H,3,10-16H2,1-2H3/t19-/m0/s1
InChIKeyHSYMRNIFVULBAC-IBGZPJMESA-N
XLogP4.49
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.90
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-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 (CID 59432824) is methyl 6-bromo-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-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?
The canonical SMILES for methyl 6-bromo-5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-2-carboxylate is 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?
The InChIKey is HSYMRNIFVULBAC-IBGZPJMESA-N. The full InChI is InChI=1S/C25H30BrClN4O3/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/h4-9,19-20H,3,10-16H2,1-2H3/t19-/m0/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)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]pyridine-2-carboxylate has a molecular weight of 549.90 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 59432824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).