2-[[1-[3-(4-amino-3,5-dibromophenoxy)propyl]piperidin-3-yl]methyl]-5,6-dimethoxy-3H-isoindol-1-one

C25H31Br2N3O4 — CID 19803784

IUPAC2-[[1-[3-(4-amino-3,5-dibromophenoxy)propyl]piperidin-3-yl]methyl]-5,6-dimethoxy-3H-isoindol-1-one
SMILESCOc1cc2c(cc1OC)C(=O)N(CC1CCCN(CCCOc3cc(Br)c(N)c(Br)c3)C1)C2
InChIInChI=1S/C25H31Br2N3O4/c1-32-22-9-17-15-30(25(31)19(17)12-23(22)33-2)14-16-5-3-6-29(13-16)7-4-8-34-18-10-20(26)24(28)21(27)11-18/h9-12,16H,3-8,13-15,28H2,1-2H3
InChIKeyZNEQZTJKNTURKD-UHFFFAOYSA-N
MW597.35 g/mol
LogP4.95
Rot. Bonds9

About 2-[[1-[3-(4-amino-3,5-dibromophenoxy)propyl]piperidin-3-yl]methyl]-5,6-dimethoxy-3H-isoindol-1-one

2-[[1-[3-(4-amino-3,5-dibromophenoxy)propyl]piperidin-3-yl]methyl]-5,6-dimethoxy-3H-isoindol-1-one (PubChem CID 19803784) has the molecular formula C25H31Br2N3O4 and a molecular weight of 597.35 g/mol. Its IUPAC name is 2-[[1-[3-(4-amino-3,5-dibromophenoxy)propyl]piperidin-3-yl]methyl]-5,6-dimethoxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[[1-[3-(4-amino-3,5-dibromophenoxy)propyl]piperidin-3-yl]methyl]-5,6-dimethoxy-3H-isoindol-1-one
PubChem CID19803784
Molecular FormulaC25H31Br2N3O4
Molecular Weight597.35 g/mol
Exact Mass595.07
IUPAC Name2-[[1-[3-(4-amino-3,5-dibromophenoxy)propyl]piperidin-3-yl]methyl]-5,6-dimethoxy-3H-isoindol-1-one
SMILESCOc1cc2c(cc1OC)C(=O)N(CC1CCCN(CCCOc3cc(Br)c(N)c(Br)c3)C1)C2
InChIInChI=1S/C25H31Br2N3O4/c1-32-22-9-17-15-30(25(31)19(17)12-23(22)33-2)14-16-5-3-6-29(13-16)7-4-8-34-18-10-20(26)24(28)21(27)11-18/h9-12,16H,3-8,13-15,28H2,1-2H3
InChIKeyZNEQZTJKNTURKD-UHFFFAOYSA-N
XLogP4.95
TPSA77.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.35
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(4-amino-3,5-dibromophenoxy)propyl]piperidin-3-yl]methyl]-5,6-dimethoxy-3H-isoindol-1-one?
The IUPAC name of 2-[[1-[3-(4-amino-3,5-dibromophenoxy)propyl]piperidin-3-yl]methyl]-5,6-dimethoxy-3H-isoindol-1-one (CID 19803784) is 2-[[1-[3-(4-amino-3,5-dibromophenoxy)propyl]piperidin-3-yl]methyl]-5,6-dimethoxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[[1-[3-(4-amino-3,5-dibromophenoxy)propyl]piperidin-3-yl]methyl]-5,6-dimethoxy-3H-isoindol-1-one?
The canonical SMILES for 2-[[1-[3-(4-amino-3,5-dibromophenoxy)propyl]piperidin-3-yl]methyl]-5,6-dimethoxy-3H-isoindol-1-one is COc1cc2c(cc1OC)C(=O)N(CC1CCCN(CCCOc3cc(Br)c(N)c(Br)c3)C1)C2.
What is the InChIKey of 2-[[1-[3-(4-amino-3,5-dibromophenoxy)propyl]piperidin-3-yl]methyl]-5,6-dimethoxy-3H-isoindol-1-one?
The InChIKey is ZNEQZTJKNTURKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Br2N3O4/c1-32-22-9-17-15-30(25(31)19(17)12-23(22)33-2)14-16-5-3-6-29(13-16)7-4-8-34-18-10-20(26)24(28)21(27)11-18/h9-12,16H,3-8,13-15,28H2,1-2H3.
What are the key properties of 2-[[1-[3-(4-amino-3,5-dibromophenoxy)propyl]piperidin-3-yl]methyl]-5,6-dimethoxy-3H-isoindol-1-one?
2-[[1-[3-(4-amino-3,5-dibromophenoxy)propyl]piperidin-3-yl]methyl]-5,6-dimethoxy-3H-isoindol-1-one has a molecular weight of 597.35 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-(4-amino-3,5-dibromophenoxy)propyl]piperidin-3-yl]methyl]-5,6-dimethoxy-3H-isoindol-1-one is sourced from PubChem (CID 19803784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).