[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone

C40H49FN2O4 — CID 3371100

IUPAC[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)C2=CC34C=CC25C(CCC2(C)C5CCC2(O)CN2CCN(c5ccc(F)cc5)CC2)C3(C)CCC(O)C4)cc1
InChIInChI=1S/C40H49FN2O4/c1-36-15-12-30(44)24-38(36)18-19-40(32(25-38)35(45)27-4-10-31(47-3)11-5-27)33(36)13-16-37(2)34(40)14-17-39(37,46)26-42-20-22-43(23-21-42)29-8-6-28(41)7-9-29/h4-11,18-19,25,30,33-34,44,46H,12-17,20-24,26H2,1-3H3
InChIKeyUURRITYOFVGTOV-UHFFFAOYSA-N
MW640.84 g/mol
LogP6.43
Rot. Bonds6

About [5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone

[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone (PubChem CID 3371100) has the molecular formula C40H49FN2O4 and a molecular weight of 640.84 g/mol. Its IUPAC name is [5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone
PubChem CID3371100
Molecular FormulaC40H49FN2O4
Molecular Weight640.84 g/mol
Exact Mass640.37
IUPAC Name[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)C2=CC34C=CC25C(CCC2(C)C5CCC2(O)CN2CCN(c5ccc(F)cc5)CC2)C3(C)CCC(O)C4)cc1
InChIInChI=1S/C40H49FN2O4/c1-36-15-12-30(44)24-38(36)18-19-40(32(25-38)35(45)27-4-10-31(47-3)11-5-27)33(36)13-16-37(2)34(40)14-17-39(37,46)26-42-20-22-43(23-21-42)29-8-6-28(41)7-9-29/h4-11,18-19,25,30,33-34,44,46H,12-17,20-24,26H2,1-3H3
InChIKeyUURRITYOFVGTOV-UHFFFAOYSA-N
XLogP6.43
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.84
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone with MolForge

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Related Compounds

1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]piperidine-4-carboxamide
CID 6725142
[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-5-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone
CID 6725111
[5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone
CID 4049418
[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone
CID 4105227
[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone
CID 6725267
[(1R,2S,5S,6S,9R,10R,15R)-5-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-phenylphenyl)methanone
CID 6725184
[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(5-methylthiophen-2-yl)methanone
CID 6725296
[5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone
CID 5054234
cyclohexyl-[5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
CID 4096123
N-(1-adamantylmethyl)-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]methanesulfonamide
CID 6726072
(1'R,2'S,5S,6'S,9'R,10'R,13'S,15'R)-13'-hydroxy-17'-(4-methoxybenzoyl)-6',10'-dimethyl-3-propylspiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
CID 6728711
ethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(3-methoxypropyl)carbamate
CID 6725967

Frequently Asked Questions

What is the IUPAC name of [5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone?
The IUPAC name of [5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone (CID 3371100) is [5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)C2=CC34C=CC25C(CCC2(C)C5CCC2(O)CN2CCN(c5ccc(F)cc5)CC2)C3(C)CCC(O)C4)cc1.
What is the InChIKey of [5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone?
The InChIKey is UURRITYOFVGTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49FN2O4/c1-36-15-12-30(44)24-38(36)18-19-40(32(25-38)35(45)27-4-10-31(47-3)11-5-27)33(36)13-16-37(2)34(40)14-17-39(37,46)26-42-20-22-43(23-21-42)29-8-6-28(41)7-9-29/h4-11,18-19,25,30,33-34,44,46H,12-17,20-24,26H2,1-3H3.
What are the key properties of [5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone?
[5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone has a molecular weight of 640.84 g/mol, XLogP of 6.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 3371100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).