(3S,3aS,4R,4aR,5R,9aR)-3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C26H36N2O3 — CID 7001082

IUPAC(3S,3aS,4R,4aR,5R,9aR)-3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESC[C@@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCN(Cc5ccccc5)CC4)[C@H]3[C@@H](O)[C@@]21C
InChIInChI=1S/C26H36N2O3/c1-18-7-6-10-20-15-22-23(24(29)26(18,20)2)21(25(30)31-22)17-28-13-11-27(12-14-28)16-19-8-4-3-5-9-19/h3-5,8-10,18,21-24,29H,6-7,11-17H2,1-2H3/t18-,21-,22-,23-,24-,26-/m1/s1
InChIKeyWRMKBSBJQCLVBI-ZKNOEPHOSA-N
MW424.59 g/mol
LogP3.09
Rot. Bonds4

About (3S,3aS,4R,4aR,5R,9aR)-3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one

(3S,3aS,4R,4aR,5R,9aR)-3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 7001082) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is (3S,3aS,4R,4aR,5R,9aR)-3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aS,4R,4aR,5R,9aR)-3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID7001082
Molecular FormulaC26H36N2O3
Molecular Weight424.59 g/mol
Exact Mass424.27
IUPAC Name(3S,3aS,4R,4aR,5R,9aR)-3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESC[C@@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCN(Cc5ccccc5)CC4)[C@H]3[C@@H](O)[C@@]21C
InChIInChI=1S/C26H36N2O3/c1-18-7-6-10-20-15-22-23(24(29)26(18,20)2)21(25(30)31-22)17-28-13-11-27(12-14-28)16-19-8-4-3-5-9-19/h3-5,8-10,18,21-24,29H,6-7,11-17H2,1-2H3/t18-,21-,22-,23-,24-,26-/m1/s1
InChIKeyWRMKBSBJQCLVBI-ZKNOEPHOSA-N
XLogP3.09
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,4R,4aR,5R,9aR)-3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of (3S,3aS,4R,4aR,5R,9aR)-3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 7001082) is (3S,3aS,4R,4aR,5R,9aR)-3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3S,3aS,4R,4aR,5R,9aR)-3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for (3S,3aS,4R,4aR,5R,9aR)-3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCN(Cc5ccccc5)CC4)[C@H]3[C@@H](O)[C@@]21C.
What is the InChIKey of (3S,3aS,4R,4aR,5R,9aR)-3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is WRMKBSBJQCLVBI-ZKNOEPHOSA-N. The full InChI is InChI=1S/C26H36N2O3/c1-18-7-6-10-20-15-22-23(24(29)26(18,20)2)21(25(30)31-22)17-28-13-11-27(12-14-28)16-19-8-4-3-5-9-19/h3-5,8-10,18,21-24,29H,6-7,11-17H2,1-2H3/t18-,21-,22-,23-,24-,26-/m1/s1.
What are the key properties of (3S,3aS,4R,4aR,5R,9aR)-3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
(3S,3aS,4R,4aR,5R,9aR)-3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 424.59 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,4R,4aR,5R,9aR)-3-[(4-benzylpiperazin-1-yl)methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 7001082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).