2,8-bis(1-benzylpiperidin-4-yl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C43H48N4O6 — CID 4133629

IUPAC2,8-bis(1-benzylpiperidin-4-yl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESO=C1C2CC=C3C(CC4C(=O)N(C5CCN(Cc6ccccc6)CC5)C(=O)C4C3c3ccc(CO)o3)C2C(=O)N1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C43H48N4O6/c48-26-31-11-14-36(53-31)38-32-12-13-33-37(42(51)46(40(33)49)29-15-19-44(20-16-29)24-27-7-3-1-4-8-27)34(32)23-35-39(38)43(52)47(41(35)50)30-17-21-45(22-18-30)25-28-9-5-2-6-10-28/h1-12,14,29-30,33-35,37-39,48H,13,15-26H2
InChIKeyKQSDBVNGXADRCX-UHFFFAOYSA-N
MW716.88 g/mol
LogP4.74
Rot. Bonds8

About 2,8-bis(1-benzylpiperidin-4-yl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2,8-bis(1-benzylpiperidin-4-yl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4133629) has the molecular formula C43H48N4O6 and a molecular weight of 716.88 g/mol. Its IUPAC name is 2,8-bis(1-benzylpiperidin-4-yl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name2,8-bis(1-benzylpiperidin-4-yl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID4133629
Molecular FormulaC43H48N4O6
Molecular Weight716.88 g/mol
Exact Mass716.36
IUPAC Name2,8-bis(1-benzylpiperidin-4-yl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESO=C1C2CC=C3C(CC4C(=O)N(C5CCN(Cc6ccccc6)CC5)C(=O)C4C3c3ccc(CO)o3)C2C(=O)N1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C43H48N4O6/c48-26-31-11-14-36(53-31)38-32-12-13-33-37(42(51)46(40(33)49)29-15-19-44(20-16-29)24-27-7-3-1-4-8-27)34(32)23-35-39(38)43(52)47(41(35)50)30-17-21-45(22-18-30)25-28-9-5-2-6-10-28/h1-12,14,29-30,33-35,37-39,48H,13,15-26H2
InChIKeyKQSDBVNGXADRCX-UHFFFAOYSA-N
XLogP4.74
TPSA114.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.88
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,8-bis(1-benzylpiperidin-4-yl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

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Related Compounds

(3aS,6S,6aS,9aR,10aS,10bR)-2-(1-benzylpiperidin-4-yl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659490
(3aS,6S,11aS,11bR)-2-(1-benzylpiperidin-4-yl)-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666102
2,8-dihydroxy-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5000947
2,8-bis(1-benzylpiperidin-4-yl)-6-(2-hydroxy-4-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3674157
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(1-benzylpiperidin-4-yl)-6-(2-hydroxy-4-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6637920
2,8-bis(1-benzylpiperidin-4-yl)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5065384
2,8-bis(1-benzylpiperidin-4-yl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4118503
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-anilinophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6639027
(3aS,6R,6aS,9aR,10aS,10bR)-6-[5-(hydroxymethyl)furan-2-yl]-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6639014
(3aS,6S,6aS,10aR,11aS,11bR)-2-(1-benzylpiperidin-4-yl)-6-(4-hydroxyphenyl)-6a,8,9-trimethyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666642
(3aS,6R,6aS,9aR,10aS,10bR)-2-(1-benzylpiperidin-4-yl)-6-(3-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6657438
(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-cyclohexyl-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653702

Frequently Asked Questions

What is the IUPAC name of 2,8-bis(1-benzylpiperidin-4-yl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 2,8-bis(1-benzylpiperidin-4-yl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4133629) is 2,8-bis(1-benzylpiperidin-4-yl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for 2,8-bis(1-benzylpiperidin-4-yl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 2,8-bis(1-benzylpiperidin-4-yl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1C2CC=C3C(CC4C(=O)N(C5CCN(Cc6ccccc6)CC5)C(=O)C4C3c3ccc(CO)o3)C2C(=O)N1C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2,8-bis(1-benzylpiperidin-4-yl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is KQSDBVNGXADRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N4O6/c48-26-31-11-14-36(53-31)38-32-12-13-33-37(42(51)46(40(33)49)29-15-19-44(20-16-29)24-27-7-3-1-4-8-27)34(32)23-35-39(38)43(52)47(41(35)50)30-17-21-45(22-18-30)25-28-9-5-2-6-10-28/h1-12,14,29-30,33-35,37-39,48H,13,15-26H2.
What are the key properties of 2,8-bis(1-benzylpiperidin-4-yl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
2,8-bis(1-benzylpiperidin-4-yl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 716.88 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis(1-benzylpiperidin-4-yl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4133629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).