18-cyclohexyl-8-[2-(1-ethylpiperidin-3-yl)ethyl]-6-[(1Z)-3-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carboxylic acid

C42H49FN4O2 — CID 143615820

IUPAC18-cyclohexyl-8-[2-(1-ethylpiperidin-3-yl)ethyl]-6-[(1Z)-3-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carboxylic acid
SMILESC=C(/C=C\c1c(C)ccc2c1N(CCC1CCCN(CC)C1)CCn1c-2c(C2CCCCC2)c2ccc(C(=O)O)nc21)c1ccccc1F
InChIInChI=1S/C42H49FN4O2/c1-4-45-23-10-11-30(27-45)22-24-46-25-26-47-40(38(31-12-6-5-7-13-31)34-20-21-37(42(48)49)44-41(34)47)35-19-17-29(3)33(39(35)46)18-16-28(2)32-14-8-9-15-36(32)43/h8-9,14-21,30-31H,2,4-7,10-13,22-27H2,1,3H3,(H,48,49)/b18-16-
InChIKeyDJESVYHGQHMYTI-VLGSPTGOSA-N
MW660.88 g/mol
LogP9.57
Rot. Bonds9

About 18-cyclohexyl-8-[2-(1-ethylpiperidin-3-yl)ethyl]-6-[(1Z)-3-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carboxylic acid

18-cyclohexyl-8-[2-(1-ethylpiperidin-3-yl)ethyl]-6-[(1Z)-3-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carboxylic acid (PubChem CID 143615820) has the molecular formula C42H49FN4O2 and a molecular weight of 660.88 g/mol. Its IUPAC name is 18-cyclohexyl-8-[2-(1-ethylpiperidin-3-yl)ethyl]-6-[(1Z)-3-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carboxylic acid.

Molecular Properties

Compound Name18-cyclohexyl-8-[2-(1-ethylpiperidin-3-yl)ethyl]-6-[(1Z)-3-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carboxylic acid
PubChem CID143615820
Molecular FormulaC42H49FN4O2
Molecular Weight660.88 g/mol
Exact Mass660.38
IUPAC Name18-cyclohexyl-8-[2-(1-ethylpiperidin-3-yl)ethyl]-6-[(1Z)-3-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carboxylic acid
SMILESC=C(/C=C\c1c(C)ccc2c1N(CCC1CCCN(CC)C1)CCn1c-2c(C2CCCCC2)c2ccc(C(=O)O)nc21)c1ccccc1F
InChIInChI=1S/C42H49FN4O2/c1-4-45-23-10-11-30(27-45)22-24-46-25-26-47-40(38(31-12-6-5-7-13-31)34-20-21-37(42(48)49)44-41(34)47)35-19-17-29(3)33(39(35)46)18-16-28(2)32-14-8-9-15-36(32)43/h8-9,14-21,30-31H,2,4-7,10-13,22-27H2,1,3H3,(H,48,49)/b18-16-
InChIKeyDJESVYHGQHMYTI-VLGSPTGOSA-N
XLogP9.57
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.88
LogP ≤ 59.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 18-cyclohexyl-8-[2-(1-ethylpiperidin-3-yl)ethyl]-6-[(1Z)-3-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-cyclohexyl-8-[2-(1-ethylpiperidin-3-yl)ethyl]-6-[(1Z)-3-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carboxylic acid?
The IUPAC name of 18-cyclohexyl-8-[2-(1-ethylpiperidin-3-yl)ethyl]-6-[(1Z)-3-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carboxylic acid (CID 143615820) is 18-cyclohexyl-8-[2-(1-ethylpiperidin-3-yl)ethyl]-6-[(1Z)-3-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carboxylic acid.
What is the SMILES notation for 18-cyclohexyl-8-[2-(1-ethylpiperidin-3-yl)ethyl]-6-[(1Z)-3-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carboxylic acid?
The canonical SMILES for 18-cyclohexyl-8-[2-(1-ethylpiperidin-3-yl)ethyl]-6-[(1Z)-3-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carboxylic acid is C=C(/C=C\c1c(C)ccc2c1N(CCC1CCCN(CC)C1)CCn1c-2c(C2CCCCC2)c2ccc(C(=O)O)nc21)c1ccccc1F.
What is the InChIKey of 18-cyclohexyl-8-[2-(1-ethylpiperidin-3-yl)ethyl]-6-[(1Z)-3-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carboxylic acid?
The InChIKey is DJESVYHGQHMYTI-VLGSPTGOSA-N. The full InChI is InChI=1S/C42H49FN4O2/c1-4-45-23-10-11-30(27-45)22-24-46-25-26-47-40(38(31-12-6-5-7-13-31)34-20-21-37(42(48)49)44-41(34)47)35-19-17-29(3)33(39(35)46)18-16-28(2)32-14-8-9-15-36(32)43/h8-9,14-21,30-31H,2,4-7,10-13,22-27H2,1,3H3,(H,48,49)/b18-16-.
What are the key properties of 18-cyclohexyl-8-[2-(1-ethylpiperidin-3-yl)ethyl]-6-[(1Z)-3-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carboxylic acid?
18-cyclohexyl-8-[2-(1-ethylpiperidin-3-yl)ethyl]-6-[(1Z)-3-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carboxylic acid has a molecular weight of 660.88 g/mol, XLogP of 9.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-cyclohexyl-8-[2-(1-ethylpiperidin-3-yl)ethyl]-6-[(1Z)-3-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carboxylic acid is sourced from PubChem (CID 143615820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).