8-[2-ethyl-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-4-yl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one

C33H37FN6O5 — CID 136635521

IUPAC8-[2-ethyl-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-4-yl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one
SMILESCCC1CC(c2nc3c(-c4ccc(-c5ccc(OC)c(F)c5)nc4)cnn3c3c2C(=O)CCN3)CCN1C(=O)C(C)(CO)CO
InChIInChI=1S/C33H37FN6O5/c1-4-22-13-20(10-12-39(22)32(44)33(2,17-41)18-42)29-28-26(43)9-11-35-31(28)40-30(38-29)23(16-37-40)21-5-7-25(36-15-21)19-6-8-27(45-3)24(34)14-19/h5-8,14-16,20,22,35,41-42H,4,9-13,17-18H2,1-3H3
InChIKeyWCBHEDAQUIPZMD-UHFFFAOYSA-N
MW616.69 g/mol
LogP4.08
Rot. Bonds8

About 8-[2-ethyl-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-4-yl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one

8-[2-ethyl-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-4-yl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one (PubChem CID 136635521) has the molecular formula C33H37FN6O5 and a molecular weight of 616.69 g/mol. Its IUPAC name is 8-[2-ethyl-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-4-yl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one.

Molecular Properties

Compound Name8-[2-ethyl-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-4-yl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one
PubChem CID136635521
Molecular FormulaC33H37FN6O5
Molecular Weight616.69 g/mol
Exact Mass616.28
IUPAC Name8-[2-ethyl-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-4-yl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one
SMILESCCC1CC(c2nc3c(-c4ccc(-c5ccc(OC)c(F)c5)nc4)cnn3c3c2C(=O)CCN3)CCN1C(=O)C(C)(CO)CO
InChIInChI=1S/C33H37FN6O5/c1-4-22-13-20(10-12-39(22)32(44)33(2,17-41)18-42)29-28-26(43)9-11-35-31(28)40-30(38-29)23(16-37-40)21-5-7-25(36-15-21)19-6-8-27(45-3)24(34)14-19/h5-8,14-16,20,22,35,41-42H,4,9-13,17-18H2,1-3H3
InChIKeyWCBHEDAQUIPZMD-UHFFFAOYSA-N
XLogP4.08
TPSA142.18 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.69
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 8-[2-ethyl-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-4-yl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-ethyl-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-4-yl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one?
The IUPAC name of 8-[2-ethyl-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-4-yl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one (CID 136635521) is 8-[2-ethyl-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-4-yl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one.
What is the SMILES notation for 8-[2-ethyl-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-4-yl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one?
The canonical SMILES for 8-[2-ethyl-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-4-yl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one is CCC1CC(c2nc3c(-c4ccc(-c5ccc(OC)c(F)c5)nc4)cnn3c3c2C(=O)CCN3)CCN1C(=O)C(C)(CO)CO.
What is the InChIKey of 8-[2-ethyl-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-4-yl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one?
The InChIKey is WCBHEDAQUIPZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN6O5/c1-4-22-13-20(10-12-39(22)32(44)33(2,17-41)18-42)29-28-26(43)9-11-35-31(28)40-30(38-29)23(16-37-40)21-5-7-25(36-15-21)19-6-8-27(45-3)24(34)14-19/h5-8,14-16,20,22,35,41-42H,4,9-13,17-18H2,1-3H3.
What are the key properties of 8-[2-ethyl-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-4-yl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one?
8-[2-ethyl-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-4-yl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one has a molecular weight of 616.69 g/mol, XLogP of 4.08, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-ethyl-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-4-yl]-5-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one is sourced from PubChem (CID 136635521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).