(4R,6S)-2-[[2-[[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-6-methyl-4-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

C30H42N4O4S — CID 130192747

IUPAC(4R,6S)-2-[[2-[[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-6-methyl-4-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCCC[C@@H]1C[C@H](C)C2C(=O)N(CC3CCCCC3CN3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)C(=O)C21
InChIInChI=1S/C30H42N4O4S/c1-3-8-21-17-20(2)26-27(21)30(36)34(29(26)35)19-23-10-5-4-9-22(23)18-32-13-15-33(16-14-32)28-24-11-6-7-12-25(24)39(37,38)31-28/h6-7,11-12,20-23,26-27H,3-5,8-10,13-19H2,1-2H3/t20-,21+,22?,23?,26?,27?/m0/s1
InChIKeyJRJHLBWNYMOQNV-XQQKXCSESA-N
MW554.76 g/mol
LogP3.62
Rot. Bonds6

About (4R,6S)-2-[[2-[[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-6-methyl-4-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

(4R,6S)-2-[[2-[[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-6-methyl-4-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 130192747) has the molecular formula C30H42N4O4S and a molecular weight of 554.76 g/mol. Its IUPAC name is (4R,6S)-2-[[2-[[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-6-methyl-4-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name(4R,6S)-2-[[2-[[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-6-methyl-4-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID130192747
Molecular FormulaC30H42N4O4S
Molecular Weight554.76 g/mol
Exact Mass554.29
IUPAC Name(4R,6S)-2-[[2-[[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-6-methyl-4-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCCC[C@@H]1C[C@H](C)C2C(=O)N(CC3CCCCC3CN3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)C(=O)C21
InChIInChI=1S/C30H42N4O4S/c1-3-8-21-17-20(2)26-27(21)30(36)34(29(26)35)19-23-10-5-4-9-22(23)18-32-13-15-33(16-14-32)28-24-11-6-7-12-25(24)39(37,38)31-28/h6-7,11-12,20-23,26-27H,3-5,8-10,13-19H2,1-2H3/t20-,21+,22?,23?,26?,27?/m0/s1
InChIKeyJRJHLBWNYMOQNV-XQQKXCSESA-N
XLogP3.62
TPSA90.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.76
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R,6S)-2-[[2-[[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-6-methyl-4-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-2-[[2-[[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-6-methyl-4-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of (4R,6S)-2-[[2-[[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-6-methyl-4-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 130192747) is (4R,6S)-2-[[2-[[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-6-methyl-4-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for (4R,6S)-2-[[2-[[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-6-methyl-4-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for (4R,6S)-2-[[2-[[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-6-methyl-4-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is CCC[C@@H]1C[C@H](C)C2C(=O)N(CC3CCCCC3CN3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)C(=O)C21.
What is the InChIKey of (4R,6S)-2-[[2-[[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-6-methyl-4-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is JRJHLBWNYMOQNV-XQQKXCSESA-N. The full InChI is InChI=1S/C30H42N4O4S/c1-3-8-21-17-20(2)26-27(21)30(36)34(29(26)35)19-23-10-5-4-9-22(23)18-32-13-15-33(16-14-32)28-24-11-6-7-12-25(24)39(37,38)31-28/h6-7,11-12,20-23,26-27H,3-5,8-10,13-19H2,1-2H3/t20-,21+,22?,23?,26?,27?/m0/s1.
What are the key properties of (4R,6S)-2-[[2-[[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-6-methyl-4-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
(4R,6S)-2-[[2-[[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-6-methyl-4-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 554.76 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-2-[[2-[[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-6-methyl-4-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 130192747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).