1-[[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]piperidine-4-carboxamide

C37H46N2O4S — CID 4085824

IUPAC1-[[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]piperidine-4-carboxamide
SMILESCC1=CCCC2(C)C(CCC2(O)CN2CCC(C(N)=O)CC2)c2ccc(cc2C(=O)c2cc3ccccc3s2)CC(O)CC1
InChIInChI=1S/C37H46N2O4S/c1-24-6-5-16-36(2)31(13-17-37(36,43)23-39-18-14-26(15-19-39)35(38)42)29-12-10-25(20-28(40)11-9-24)21-30(29)34(41)33-22-27-7-3-4-8-32(27)44-33/h3-4,6-8,10,12,21-22,26,28,31,40,43H,5,9,11,13-20,23H2,1-2H3,(H2,38,42)
InChIKeyRXBPVMZNYCOSSM-UHFFFAOYSA-N
MW614.85 g/mol
LogP6.37
Rot. Bonds5

About 1-[[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]piperidine-4-carboxamide

1-[[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]piperidine-4-carboxamide (PubChem CID 4085824) has the molecular formula C37H46N2O4S and a molecular weight of 614.85 g/mol. Its IUPAC name is 1-[[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]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[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]piperidine-4-carboxamide
PubChem CID4085824
Molecular FormulaC37H46N2O4S
Molecular Weight614.85 g/mol
Exact Mass614.32
IUPAC Name1-[[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]piperidine-4-carboxamide
SMILESCC1=CCCC2(C)C(CCC2(O)CN2CCC(C(N)=O)CC2)c2ccc(cc2C(=O)c2cc3ccccc3s2)CC(O)CC1
InChIInChI=1S/C37H46N2O4S/c1-24-6-5-16-36(2)31(13-17-37(36,43)23-39-18-14-26(15-19-39)35(38)42)29-12-10-25(20-28(40)11-9-24)21-30(29)34(41)33-22-27-7-3-4-8-32(27)44-33/h3-4,6-8,10,12,21-22,26,28,31,40,43H,5,9,11,13-20,23H2,1-2H3,(H2,38,42)
InChIKeyRXBPVMZNYCOSSM-UHFFFAOYSA-N
XLogP6.37
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.85
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[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]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[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]piperidine-4-carboxamide?
The IUPAC name of 1-[[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]piperidine-4-carboxamide (CID 4085824) is 1-[[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]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[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]piperidine-4-carboxamide?
The canonical SMILES for 1-[[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]piperidine-4-carboxamide is CC1=CCCC2(C)C(CCC2(O)CN2CCC(C(N)=O)CC2)c2ccc(cc2C(=O)c2cc3ccccc3s2)CC(O)CC1.
What is the InChIKey of 1-[[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]piperidine-4-carboxamide?
The InChIKey is RXBPVMZNYCOSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N2O4S/c1-24-6-5-16-36(2)31(13-17-37(36,43)23-39-18-14-26(15-19-39)35(38)42)29-12-10-25(20-28(40)11-9-24)21-30(29)34(41)33-22-27-7-3-4-8-32(27)44-33/h3-4,6-8,10,12,21-22,26,28,31,40,43H,5,9,11,13-20,23H2,1-2H3,(H2,38,42).
What are the key properties of 1-[[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]piperidine-4-carboxamide?
1-[[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]piperidine-4-carboxamide has a molecular weight of 614.85 g/mol, XLogP of 6.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[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]piperidine-4-carboxamide is sourced from PubChem (CID 4085824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).