1-[4-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperazin-1-yl]ethanone

C37H46N2O4S — CID 3261611

IUPAC1-[4-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CC2(O)CCC3c4ccc(cc4C(=O)c4cc5ccccc5s4)CC(O)CCC(C)=CCCC32C)CC1
InChIInChI=1S/C37H46N2O4S/c1-25-7-6-15-36(3)32(14-16-37(36,43)24-38-17-19-39(20-18-38)26(2)40)30-13-11-27(21-29(41)12-10-25)22-31(30)35(42)34-23-28-8-4-5-9-33(28)44-34/h4-5,7-9,11,13,22-23,29,32,41,43H,6,10,12,14-21,24H2,1-3H3
InChIKeyDHKFHSMDKBWZHN-UHFFFAOYSA-N
MW614.85 g/mol
LogP6.33
Rot. Bonds4

About 1-[4-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperazin-1-yl]ethanone

1-[4-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperazin-1-yl]ethanone (PubChem CID 3261611) has the molecular formula C37H46N2O4S and a molecular weight of 614.85 g/mol. Its IUPAC name is 1-[4-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperazin-1-yl]ethanone
PubChem CID3261611
Molecular FormulaC37H46N2O4S
Molecular Weight614.85 g/mol
Exact Mass614.32
IUPAC Name1-[4-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CC2(O)CCC3c4ccc(cc4C(=O)c4cc5ccccc5s4)CC(O)CCC(C)=CCCC32C)CC1
InChIInChI=1S/C37H46N2O4S/c1-25-7-6-15-36(3)32(14-16-37(36,43)24-38-17-19-39(20-18-38)26(2)40)30-13-11-27(21-29(41)12-10-25)22-31(30)35(42)34-23-28-8-4-5-9-33(28)44-34/h4-5,7-9,11,13,22-23,29,32,41,43H,6,10,12,14-21,24H2,1-3H3
InChIKeyDHKFHSMDKBWZHN-UHFFFAOYSA-N
XLogP6.33
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.85
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperazin-1-yl]ethanone (CID 3261611) is 1-[4-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(CC2(O)CCC3c4ccc(cc4C(=O)c4cc5ccccc5s4)CC(O)CCC(C)=CCCC32C)CC1.
What is the InChIKey of 1-[4-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperazin-1-yl]ethanone?
The InChIKey is DHKFHSMDKBWZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N2O4S/c1-25-7-6-15-36(3)32(14-16-37(36,43)24-38-17-19-39(20-18-38)26(2)40)30-13-11-27(21-29(41)12-10-25)22-31(30)35(42)34-23-28-8-4-5-9-33(28)44-34/h4-5,7-9,11,13,22-23,29,32,41,43H,6,10,12,14-21,24H2,1-3H3.
What are the key properties of 1-[4-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperazin-1-yl]ethanone?
1-[4-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 614.85 g/mol, XLogP of 6.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 3261611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).