(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

C41H45ClN2O4 — CID 23805741

IUPAC(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCC(C)C1=C2[C@@H](CC/C(=C/c3ccc(O)cc3Cl)c3ccccc3)OC[C@@H]2[C@@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]2C1
InChIInChI=1S/C41H45ClN2O4/c1-26(2)33-23-34-39(41(47)44(40(34)46)31-17-19-43(20-18-31)24-27-9-5-3-6-10-27)35-25-48-37(38(33)35)16-14-29(28-11-7-4-8-12-28)21-30-13-15-32(45)22-36(30)42/h3-13,15,21-22,26,31,34-35,37,39,45H,14,16-20,23-25H2,1-2H3/b29-21-/t34-,35+,37-,39-/m1/s1
InChIKeySVZWCAHMGJUPDS-OEYMJCSPSA-N
MW665.27 g/mol
LogP8.00
Rot. Bonds9

About (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23805741) has the molecular formula C41H45ClN2O4 and a molecular weight of 665.27 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

Molecular Properties

Compound Name(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
PubChem CID23805741
Molecular FormulaC41H45ClN2O4
Molecular Weight665.27 g/mol
Exact Mass664.31
IUPAC Name(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCC(C)C1=C2[C@@H](CC/C(=C/c3ccc(O)cc3Cl)c3ccccc3)OC[C@@H]2[C@@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]2C1
InChIInChI=1S/C41H45ClN2O4/c1-26(2)33-23-34-39(41(47)44(40(34)46)31-17-19-43(20-18-31)24-27-9-5-3-6-10-27)35-25-48-37(38(33)35)16-14-29(28-11-7-4-8-12-28)21-30-13-15-32(45)22-36(30)42/h3-13,15,21-22,26,31,34-35,37,39,45H,14,16-20,23-25H2,1-2H3/b29-21-/t34-,35+,37-,39-/m1/s1
InChIKeySVZWCAHMGJUPDS-OEYMJCSPSA-N
XLogP8.00
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.27
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,5aR,8aS,8bR)-3-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-7-cyclohexyl-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23805740
(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(2-chloro-4-hydroxyphenyl)methylidene]pentyl]-4-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23918690
(3aS,4R,7aR)-2-(1-benzylpiperidin-4-yl)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23890384
(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23805758
(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23890532
(3R,5aR,8aS,8bR)-3-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-7-cyclohexyl-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23974690
(4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-2-hydroxy-4-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23804986
(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-4-ethyl-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 135671064
(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-4-(hydroxymethyl)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23862720
(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(3E)-3-[(4-hydroxynaphthalen-1-yl)methylidene]pentyl]-4-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23805850
(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23834595
(3R,5aR,8aS,8bR)-3-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-4-propan-2-yl-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23776648

Frequently Asked Questions

What is the IUPAC name of (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The IUPAC name of (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23805741) is (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.
What is the SMILES notation for (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The canonical SMILES for (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is CC(C)C1=C2[C@@H](CC/C(=C/c3ccc(O)cc3Cl)c3ccccc3)OC[C@@H]2[C@@H]2C(=O)N(C3CCN(Cc4ccccc4)CC3)C(=O)[C@@H]2C1.
What is the InChIKey of (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The InChIKey is SVZWCAHMGJUPDS-OEYMJCSPSA-N. The full InChI is InChI=1S/C41H45ClN2O4/c1-26(2)33-23-34-39(41(47)44(40(34)46)31-17-19-43(20-18-31)24-27-9-5-3-6-10-27)35-25-48-37(38(33)35)16-14-29(28-11-7-4-8-12-28)21-30-13-15-32(45)22-36(30)42/h3-13,15,21-22,26,31,34-35,37,39,45H,14,16-20,23-25H2,1-2H3/b29-21-/t34-,35+,37-,39-/m1/s1.
What are the key properties of (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 665.27 g/mol, XLogP of 8.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23805741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).