3-[[3-[4-[1-(6-bromo-3-pyridinyl)piperidin-4-yl]piperidin-1-yl]phenyl]-(4-methoxyphenyl)methyl]piperidine-2,6-dione

C34H39BrN4O3 — CID 170325417

IUPAC3-[[3-[4-[1-(6-bromo-3-pyridinyl)piperidin-4-yl]piperidin-1-yl]phenyl]-(4-methoxyphenyl)methyl]piperidine-2,6-dione
SMILESCOc1ccc(C(c2cccc(N3CCC(C4CCN(c5ccc(Br)nc5)CC4)CC3)c2)C2CCC(=O)NC2=O)cc1
InChIInChI=1S/C34H39BrN4O3/c1-42-29-8-5-25(6-9-29)33(30-10-12-32(40)37-34(30)41)26-3-2-4-27(21-26)38-17-13-23(14-18-38)24-15-19-39(20-16-24)28-7-11-31(35)36-22-28/h2-9,11,21-24,30,33H,10,12-20H2,1H3,(H,37,40,41)
InChIKeyHVHKVCFXHUYQAI-UHFFFAOYSA-N
MW631.62 g/mol
LogP6.17
Rot. Bonds7

About 3-[[3-[4-[1-(6-bromo-3-pyridinyl)piperidin-4-yl]piperidin-1-yl]phenyl]-(4-methoxyphenyl)methyl]piperidine-2,6-dione

3-[[3-[4-[1-(6-bromo-3-pyridinyl)piperidin-4-yl]piperidin-1-yl]phenyl]-(4-methoxyphenyl)methyl]piperidine-2,6-dione (PubChem CID 170325417) has the molecular formula C34H39BrN4O3 and a molecular weight of 631.62 g/mol. Its IUPAC name is 3-[[3-[4-[1-(6-bromo-3-pyridinyl)piperidin-4-yl]piperidin-1-yl]phenyl]-(4-methoxyphenyl)methyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[[3-[4-[1-(6-bromo-3-pyridinyl)piperidin-4-yl]piperidin-1-yl]phenyl]-(4-methoxyphenyl)methyl]piperidine-2,6-dione
PubChem CID170325417
Molecular FormulaC34H39BrN4O3
Molecular Weight631.62 g/mol
Exact Mass630.22
IUPAC Name3-[[3-[4-[1-(6-bromo-3-pyridinyl)piperidin-4-yl]piperidin-1-yl]phenyl]-(4-methoxyphenyl)methyl]piperidine-2,6-dione
SMILESCOc1ccc(C(c2cccc(N3CCC(C4CCN(c5ccc(Br)nc5)CC4)CC3)c2)C2CCC(=O)NC2=O)cc1
InChIInChI=1S/C34H39BrN4O3/c1-42-29-8-5-25(6-9-29)33(30-10-12-32(40)37-34(30)41)26-3-2-4-27(21-26)38-17-13-23(14-18-38)24-15-19-39(20-16-24)28-7-11-31(35)36-22-28/h2-9,11,21-24,30,33H,10,12-20H2,1H3,(H,37,40,41)
InChIKeyHVHKVCFXHUYQAI-UHFFFAOYSA-N
XLogP6.17
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.62
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-[1-(6-bromo-3-pyridinyl)piperidin-4-yl]piperidin-1-yl]phenyl]-(4-methoxyphenyl)methyl]piperidine-2,6-dione?
The IUPAC name of 3-[[3-[4-[1-(6-bromo-3-pyridinyl)piperidin-4-yl]piperidin-1-yl]phenyl]-(4-methoxyphenyl)methyl]piperidine-2,6-dione (CID 170325417) is 3-[[3-[4-[1-(6-bromo-3-pyridinyl)piperidin-4-yl]piperidin-1-yl]phenyl]-(4-methoxyphenyl)methyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[[3-[4-[1-(6-bromo-3-pyridinyl)piperidin-4-yl]piperidin-1-yl]phenyl]-(4-methoxyphenyl)methyl]piperidine-2,6-dione?
The canonical SMILES for 3-[[3-[4-[1-(6-bromo-3-pyridinyl)piperidin-4-yl]piperidin-1-yl]phenyl]-(4-methoxyphenyl)methyl]piperidine-2,6-dione is COc1ccc(C(c2cccc(N3CCC(C4CCN(c5ccc(Br)nc5)CC4)CC3)c2)C2CCC(=O)NC2=O)cc1.
What is the InChIKey of 3-[[3-[4-[1-(6-bromo-3-pyridinyl)piperidin-4-yl]piperidin-1-yl]phenyl]-(4-methoxyphenyl)methyl]piperidine-2,6-dione?
The InChIKey is HVHKVCFXHUYQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39BrN4O3/c1-42-29-8-5-25(6-9-29)33(30-10-12-32(40)37-34(30)41)26-3-2-4-27(21-26)38-17-13-23(14-18-38)24-15-19-39(20-16-24)28-7-11-31(35)36-22-28/h2-9,11,21-24,30,33H,10,12-20H2,1H3,(H,37,40,41).
What are the key properties of 3-[[3-[4-[1-(6-bromo-3-pyridinyl)piperidin-4-yl]piperidin-1-yl]phenyl]-(4-methoxyphenyl)methyl]piperidine-2,6-dione?
3-[[3-[4-[1-(6-bromo-3-pyridinyl)piperidin-4-yl]piperidin-1-yl]phenyl]-(4-methoxyphenyl)methyl]piperidine-2,6-dione has a molecular weight of 631.62 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[4-[1-(6-bromo-3-pyridinyl)piperidin-4-yl]piperidin-1-yl]phenyl]-(4-methoxyphenyl)methyl]piperidine-2,6-dione is sourced from PubChem (CID 170325417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).