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

C34H39BrN4O3 — CID 175959328

IUPAC3-[3-[4-[1-(6-bromo-3-pyridinyl)piperidin-4-yl]piperidin-1-yl]phenyl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
SMILESCOc1ccc(CN2C(=O)CCC(c3cccc(N4CCC(C5CCN(c6ccc(Br)nc6)CC5)CC4)c3)C2=O)cc1
InChIInChI=1S/C34H39BrN4O3/c1-42-30-8-5-24(6-9-30)23-39-33(40)12-10-31(34(39)41)27-3-2-4-28(21-27)37-17-13-25(14-18-37)26-15-19-38(20-16-26)29-7-11-32(35)36-22-29/h2-9,11,21-22,25-26,31H,10,12-20,23H2,1H3
InChIKeyRWCVIHXFODFIGL-UHFFFAOYSA-N
MW631.62 g/mol
LogP6.42
Rot. Bonds7

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

3-[3-[4-[1-(6-bromo-3-pyridinyl)piperidin-4-yl]piperidin-1-yl]phenyl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione (PubChem CID 175959328) 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]-1-[(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]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
PubChem CID175959328
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]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
SMILESCOc1ccc(CN2C(=O)CCC(c3cccc(N4CCC(C5CCN(c6ccc(Br)nc6)CC5)CC4)c3)C2=O)cc1
InChIInChI=1S/C34H39BrN4O3/c1-42-30-8-5-24(6-9-30)23-39-33(40)12-10-31(34(39)41)27-3-2-4-28(21-27)37-17-13-25(14-18-37)26-15-19-38(20-16-26)29-7-11-32(35)36-22-29/h2-9,11,21-22,25-26,31H,10,12-20,23H2,1H3
InChIKeyRWCVIHXFODFIGL-UHFFFAOYSA-N
XLogP6.42
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.62
LogP ≤ 56.42
H-Bond Donors ≤ 50
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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Related Compounds

3-[[3-[4-[1-(6-bromo-3-pyridinyl)piperidin-4-yl]piperidin-1-yl]phenyl]-(4-methoxyphenyl)methyl]piperidine-2,6-dione
CID 170325417
(3R)-3-(3-fluorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 98176099
tert-butyl 4-[2-[1-[4-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]ethyl]piperidine-1-carboxylate
CID 175959295
1-[(4-methoxyphenyl)methyl]-3-(5-piperidin-1-ylindazol-2-yl)piperidine-2,6-dione
CID 168874652
3-[5-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
CID 167288819
3-[(4-methoxyphenyl)methyl]-1-[2-methyl-4-[4-[1-(4-nitrophenyl)piperidin-4-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
CID 177363167
1-(2-bromo-4-pyridinyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
CID 176890550
3-(7-bromo-2-oxo-1,3-benzoxazol-3-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
CID 138694206
1-[3-(2,2-dimethoxyethoxy)phenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
CID 170787889
1-(4-bromophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
CID 166113645
3-(5-bromo-3,3-dimethyl-2-oxoindol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
CID 177301914
3-(4-bromo-3-cyclopropyl-2-oxobenzimidazol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
CID 164566952

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[1-(6-bromo-3-pyridinyl)piperidin-4-yl]piperidin-1-yl]phenyl]-1-[(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]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione (CID 175959328) is 3-[3-[4-[1-(6-bromo-3-pyridinyl)piperidin-4-yl]piperidin-1-yl]phenyl]-1-[(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]-1-[(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]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione is COc1ccc(CN2C(=O)CCC(c3cccc(N4CCC(C5CCN(c6ccc(Br)nc6)CC5)CC4)c3)C2=O)cc1.
What is the InChIKey of 3-[3-[4-[1-(6-bromo-3-pyridinyl)piperidin-4-yl]piperidin-1-yl]phenyl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione?
The InChIKey is RWCVIHXFODFIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39BrN4O3/c1-42-30-8-5-24(6-9-30)23-39-33(40)12-10-31(34(39)41)27-3-2-4-28(21-27)37-17-13-25(14-18-37)26-15-19-38(20-16-26)29-7-11-32(35)36-22-29/h2-9,11,21-22,25-26,31H,10,12-20,23H2,1H3.
What are the key properties of 3-[3-[4-[1-(6-bromo-3-pyridinyl)piperidin-4-yl]piperidin-1-yl]phenyl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione?
3-[3-[4-[1-(6-bromo-3-pyridinyl)piperidin-4-yl]piperidin-1-yl]phenyl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione has a molecular weight of 631.62 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 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]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione is sourced from PubChem (CID 175959328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).