1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]piperidine-4-carboxamide

C36H46ClFN2O4 — CID 3578102

IUPAC1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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)Cc2c(F)cccc2Cl)CC(O)CC1
InChIInChI=1S/C36H46ClFN2O4/c1-23-5-4-15-35(2)30(12-16-36(35,44)22-40-17-13-25(14-18-40)34(39)43)27-11-9-24(19-26(41)10-8-23)20-28(27)33(42)21-29-31(37)6-3-7-32(29)38/h3,5-7,9,11,20,25-26,30,41,44H,4,8,10,12-19,21-22H2,1-2H3,(H2,39,43)
InChIKeyQHZRQUMDJUBKJQ-UHFFFAOYSA-N
MW625.23 g/mol
LogP6.14
Rot. Bonds6

About 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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-[2-(2-chloro-6-fluorophenyl)acetyl]-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 3578102) has the molecular formula C36H46ClFN2O4 and a molecular weight of 625.23 g/mol. Its IUPAC name is 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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-[2-(2-chloro-6-fluorophenyl)acetyl]-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 CID3578102
Molecular FormulaC36H46ClFN2O4
Molecular Weight625.23 g/mol
Exact Mass624.31
IUPAC Name1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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)Cc2c(F)cccc2Cl)CC(O)CC1
InChIInChI=1S/C36H46ClFN2O4/c1-23-5-4-15-35(2)30(12-16-36(35,44)22-40-17-13-25(14-18-40)34(39)43)27-11-9-24(19-26(41)10-8-23)20-28(27)33(42)21-29-31(37)6-3-7-32(29)38/h3,5-7,9,11,20,25-26,30,41,44H,4,8,10,12-19,21-22H2,1-2H3,(H2,39,43)
InChIKeyQHZRQUMDJUBKJQ-UHFFFAOYSA-N
XLogP6.14
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.23
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5,13-Dihydroxy-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 3269042
ethyl N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)carbamate
CID 3305800
1-[5-[(4-Benzylpiperidin-1-yl)methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 3321928
2-(2-Chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-(morpholin-4-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone
CID 3322882
ethyl N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate
CID 3332577
2-(2-Chloro-6-fluorophenyl)-1-[5-(1,3-dihydroisoindol-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone
CID 3352059
1-[5-[(4-Acetylpiperazin-1-yl)methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 3374888
1-[4-[[17-(3,4-Difluorobenzoyl)-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 3382289
1-[[17-[2-(2-Chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-propan-2-ylurea
CID 3434446
(5-methyl-2-propan-2-ylcyclohexyl) N-benzyl-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]carbamate
CID 3446487
N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]methanesulfonamide
CID 3456829
2-(2-Chloro-6-fluorophenyl)-1-[5-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone
CID 3460376

Frequently Asked Questions

What is the IUPAC name of 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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-[2-(2-chloro-6-fluorophenyl)acetyl]-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 3578102) is 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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-[2-(2-chloro-6-fluorophenyl)acetyl]-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-[2-(2-chloro-6-fluorophenyl)acetyl]-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)Cc2c(F)cccc2Cl)CC(O)CC1.
What is the InChIKey of 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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 QHZRQUMDJUBKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46ClFN2O4/c1-23-5-4-15-35(2)30(12-16-36(35,44)22-40-17-13-25(14-18-40)34(39)43)27-11-9-24(19-26(41)10-8-23)20-28(27)33(42)21-29-31(37)6-3-7-32(29)38/h3,5-7,9,11,20,25-26,30,41,44H,4,8,10,12-19,21-22H2,1-2H3,(H2,39,43).
What are the key properties of 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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-[2-(2-chloro-6-fluorophenyl)acetyl]-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 625.23 g/mol, XLogP of 6.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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 3578102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).