(3S,3aS,4aR,5S,8aR,9aR)-3-[[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one

C32H39ClN2O3 — CID 163078009

IUPAC(3S,3aS,4aR,5S,8aR,9aR)-3-[[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
SMILESC[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C32H39ClN2O3/c1-31-12-5-13-32(21-37-32)28(31)18-25-26(30(36)38-27(25)19-31)20-34-14-16-35(17-15-34)29(22-6-3-2-4-7-22)23-8-10-24(33)11-9-23/h2-4,6-11,25-29H,5,12-21H2,1H3/t25-,26+,27+,28+,29-,31+,32+/m0/s1
InChIKeyYFSJFJGUSDZTSP-UORCBHBNSA-N
MW535.13 g/mol
LogP5.57
Rot. Bonds5

About (3S,3aS,4aR,5S,8aR,9aR)-3-[[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one

(3S,3aS,4aR,5S,8aR,9aR)-3-[[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one (PubChem CID 163078009) has the molecular formula C32H39ClN2O3 and a molecular weight of 535.13 g/mol. Its IUPAC name is (3S,3aS,4aR,5S,8aR,9aR)-3-[[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one.

Molecular Properties

Compound Name(3S,3aS,4aR,5S,8aR,9aR)-3-[[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
PubChem CID163078009
Molecular FormulaC32H39ClN2O3
Molecular Weight535.13 g/mol
Exact Mass534.26
IUPAC Name(3S,3aS,4aR,5S,8aR,9aR)-3-[[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
SMILESC[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C32H39ClN2O3/c1-31-12-5-13-32(21-37-32)28(31)18-25-26(30(36)38-27(25)19-31)20-34-14-16-35(17-15-34)29(22-6-3-2-4-7-22)23-8-10-24(33)11-9-23/h2-4,6-11,25-29H,5,12-21H2,1H3/t25-,26+,27+,28+,29-,31+,32+/m0/s1
InChIKeyYFSJFJGUSDZTSP-UORCBHBNSA-N
XLogP5.57
TPSA45.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.13
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3S,3aS,4aR,5S,8aR,9aR)-3-[[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one with MolForge

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Related Compounds

(3R,3aR,4aR,5R,8aR,9aR)-8a-methyl-3-[(4-phenylpiperazin-1-yl)methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 7070130
(3S,3aS,4aS,5S,8aR,9aR)-3-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 163068971
(3R,3aR,4aS,5R,8aR,9aR)-8a-methyl-3-(pyrrolidin-1-ylmethyl)spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 7094126
8a-methyl-3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 4839338
(3S,3aR,4aR,5R,8aR,9aR)-8a-methyl-3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 29094316
(3S,3aS,4aS,5R,8aR,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 163069774
(3R,3aR,4aR,5R,8aR,9aR)-3-[(4-ethylpiperazin-1-yl)methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 28636919
(3S,3aR,4aR,5S,8aR,9aR)-3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 40872735
(3R,3aR,4aR,5S,8aR,9aR)-3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 25427305
(3S,3aR,4aR,5R,8aR,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 40826088
(3S,3aS,4aS,5S,8aR,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 162885087
(3R,3aR,4aS,5R,8aR,9aR)-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 7083709

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,4aR,5S,8aR,9aR)-3-[[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The IUPAC name of (3S,3aS,4aR,5S,8aR,9aR)-3-[[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one (CID 163078009) is (3S,3aS,4aR,5S,8aR,9aR)-3-[[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one.
What is the SMILES notation for (3S,3aS,4aR,5S,8aR,9aR)-3-[[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The canonical SMILES for (3S,3aS,4aR,5S,8aR,9aR)-3-[[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one is C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (3S,3aS,4aR,5S,8aR,9aR)-3-[[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The InChIKey is YFSJFJGUSDZTSP-UORCBHBNSA-N. The full InChI is InChI=1S/C32H39ClN2O3/c1-31-12-5-13-32(21-37-32)28(31)18-25-26(30(36)38-27(25)19-31)20-34-14-16-35(17-15-34)29(22-6-3-2-4-7-22)23-8-10-24(33)11-9-23/h2-4,6-11,25-29H,5,12-21H2,1H3/t25-,26+,27+,28+,29-,31+,32+/m0/s1.
What are the key properties of (3S,3aS,4aR,5S,8aR,9aR)-3-[[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
(3S,3aS,4aR,5S,8aR,9aR)-3-[[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one has a molecular weight of 535.13 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,4aR,5S,8aR,9aR)-3-[[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one is sourced from PubChem (CID 163078009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).