2-[8-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione

C29H39N3O3 — CID 118729056

IUPAC2-[8-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione
SMILESCOc1ccc(CN2CCC(NCCCCCCCCN3C(=O)c4ccccc4C3=O)CC2)cc1
InChIInChI=1S/C29H39N3O3/c1-35-25-14-12-23(13-15-25)22-31-20-16-24(17-21-31)30-18-8-4-2-3-5-9-19-32-28(33)26-10-6-7-11-27(26)29(32)34/h6-7,10-15,24,30H,2-5,8-9,16-22H2,1H3
InChIKeyXGSVNQWVLYUGCM-UHFFFAOYSA-N
MW477.65 g/mol
LogP4.89
Rot. Bonds13

About 2-[8-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione

2-[8-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione (PubChem CID 118729056) has the molecular formula C29H39N3O3 and a molecular weight of 477.65 g/mol. Its IUPAC name is 2-[8-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[8-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione
PubChem CID118729056
Molecular FormulaC29H39N3O3
Molecular Weight477.65 g/mol
Exact Mass477.30
IUPAC Name2-[8-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione
SMILESCOc1ccc(CN2CCC(NCCCCCCCCN3C(=O)c4ccccc4C3=O)CC2)cc1
InChIInChI=1S/C29H39N3O3/c1-35-25-14-12-23(13-15-25)22-31-20-16-24(17-21-31)30-18-8-4-2-3-5-9-19-32-28(33)26-10-6-7-11-27(26)29(32)34/h6-7,10-15,24,30H,2-5,8-9,16-22H2,1H3
InChIKeyXGSVNQWVLYUGCM-UHFFFAOYSA-N
XLogP4.89
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione?
The IUPAC name of 2-[8-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione (CID 118729056) is 2-[8-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[8-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione?
The canonical SMILES for 2-[8-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione is COc1ccc(CN2CCC(NCCCCCCCCN3C(=O)c4ccccc4C3=O)CC2)cc1.
What is the InChIKey of 2-[8-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione?
The InChIKey is XGSVNQWVLYUGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O3/c1-35-25-14-12-23(13-15-25)22-31-20-16-24(17-21-31)30-18-8-4-2-3-5-9-19-32-28(33)26-10-6-7-11-27(26)29(32)34/h6-7,10-15,24,30H,2-5,8-9,16-22H2,1H3.
What are the key properties of 2-[8-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione?
2-[8-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione has a molecular weight of 477.65 g/mol, XLogP of 4.89, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]amino]octyl]isoindole-1,3-dione is sourced from PubChem (CID 118729056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).