N-(1-adamantylmethyl)-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)acetamide

C51H63ClFNO6 — CID 4160451

IUPACN-(1-adamantylmethyl)-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N(CC23CC4CC(CC(C4)C2)C3)CC2(O)CCC3C45C=CC6(C=C4C(=O)Cc4c(F)cccc4Cl)CC(O)CCC6(C)C5CCC32C)cc1OC
InChIInChI=1S/C51H63ClFNO6/c1-46-13-10-35(55)27-49(46)16-17-51(37(28-49)40(56)23-36-38(52)6-5-7-39(36)53)43(46)11-14-47(2)44(51)12-15-50(47,58)30-54(29-48-24-32-18-33(25-48)20-34(19-32)26-48)45(57)22-31-8-9-41(59-3)42(21-31)60-4/h5-9,16-17,21,28,32-35,43-44,55,58H,10-15,18-20,22-27,29-30H2,1-4H3
InChIKeyGJTVVGLGRXDDOD-UHFFFAOYSA-N
MW840.52 g/mol
LogP9.49
Rot. Bonds11

About N-(1-adamantylmethyl)-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)acetamide

N-(1-adamantylmethyl)-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 4160451) has the molecular formula C51H63ClFNO6 and a molecular weight of 840.52 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)acetamide
PubChem CID4160451
Molecular FormulaC51H63ClFNO6
Molecular Weight840.52 g/mol
Exact Mass839.43
IUPAC NameN-(1-adamantylmethyl)-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N(CC23CC4CC(CC(C4)C2)C3)CC2(O)CCC3C45C=CC6(C=C4C(=O)Cc4c(F)cccc4Cl)CC(O)CCC6(C)C5CCC32C)cc1OC
InChIInChI=1S/C51H63ClFNO6/c1-46-13-10-35(55)27-49(46)16-17-51(37(28-49)40(56)23-36-38(52)6-5-7-39(36)53)43(46)11-14-47(2)44(51)12-15-50(47,58)30-54(29-48-24-32-18-33(25-48)20-34(19-32)26-48)45(57)22-31-8-9-41(59-3)42(21-31)60-4/h5-9,16-17,21,28,32-35,43-44,55,58H,10-15,18-20,22-27,29-30H2,1-4H3
InChIKeyGJTVVGLGRXDDOD-UHFFFAOYSA-N
XLogP9.49
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.52
LogP ≤ 59.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(1-adamantylmethyl)-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of N-(1-adamantylmethyl)-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)acetamide (CID 4160451) is N-(1-adamantylmethyl)-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-(1-adamantylmethyl)-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for N-(1-adamantylmethyl)-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)N(CC23CC4CC(CC(C4)C2)C3)CC2(O)CCC3C45C=CC6(C=C4C(=O)Cc4c(F)cccc4Cl)CC(O)CCC6(C)C5CCC32C)cc1OC.
What is the InChIKey of N-(1-adamantylmethyl)-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is GJTVVGLGRXDDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H63ClFNO6/c1-46-13-10-35(55)27-49(46)16-17-51(37(28-49)40(56)23-36-38(52)6-5-7-39(36)53)43(46)11-14-47(2)44(51)12-15-50(47,58)30-54(29-48-24-32-18-33(25-48)20-34(19-32)26-48)45(57)22-31-8-9-41(59-3)42(21-31)60-4/h5-9,16-17,21,28,32-35,43-44,55,58H,10-15,18-20,22-27,29-30H2,1-4H3.
What are the key properties of N-(1-adamantylmethyl)-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)acetamide?
N-(1-adamantylmethyl)-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 840.52 g/mol, XLogP of 9.49, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 4160451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).