9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxonaphtho[2,3-b][1]benzofuran-3-carbonitrile

C30H33N3O3 — CID 66834862

IUPAC9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxonaphtho[2,3-b][1]benzofuran-3-carbonitrile
SMILESCCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1oc3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C30H33N3O3/c1-4-20-16-23-24(17-25(20)33-9-7-21(8-10-33)32-11-13-35-14-12-32)30(2,3)29-27(28(23)34)22-6-5-19(18-31)15-26(22)36-29/h5-6,15-17,21H,4,7-14H2,1-3H3
InChIKeyOTVUDEGORQXJQU-UHFFFAOYSA-N
MW483.61 g/mol
LogP5.04
Rot. Bonds3

About 9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxonaphtho[2,3-b][1]benzofuran-3-carbonitrile

9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxonaphtho[2,3-b][1]benzofuran-3-carbonitrile (PubChem CID 66834862) has the molecular formula C30H33N3O3 and a molecular weight of 483.61 g/mol. Its IUPAC name is 9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxonaphtho[2,3-b][1]benzofuran-3-carbonitrile.

Molecular Properties

Compound Name9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxonaphtho[2,3-b][1]benzofuran-3-carbonitrile
PubChem CID66834862
Molecular FormulaC30H33N3O3
Molecular Weight483.61 g/mol
Exact Mass483.25
IUPAC Name9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxonaphtho[2,3-b][1]benzofuran-3-carbonitrile
SMILESCCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1oc3cc(C#N)ccc3c1C2=O
InChIInChI=1S/C30H33N3O3/c1-4-20-16-23-24(17-25(20)33-9-7-21(8-10-33)32-11-13-35-14-12-32)30(2,3)29-27(28(23)34)22-6-5-19(18-31)15-26(22)36-29/h5-6,15-17,21H,4,7-14H2,1-3H3
InChIKeyOTVUDEGORQXJQU-UHFFFAOYSA-N
XLogP5.04
TPSA69.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxonaphtho[2,3-b][1]benzofuran-3-carbonitrile?
The IUPAC name of 9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxonaphtho[2,3-b][1]benzofuran-3-carbonitrile (CID 66834862) is 9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxonaphtho[2,3-b][1]benzofuran-3-carbonitrile.
What is the SMILES notation for 9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxonaphtho[2,3-b][1]benzofuran-3-carbonitrile?
The canonical SMILES for 9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxonaphtho[2,3-b][1]benzofuran-3-carbonitrile is CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1oc3cc(C#N)ccc3c1C2=O.
What is the InChIKey of 9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxonaphtho[2,3-b][1]benzofuran-3-carbonitrile?
The InChIKey is OTVUDEGORQXJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3/c1-4-20-16-23-24(17-25(20)33-9-7-21(8-10-33)32-11-13-35-14-12-32)30(2,3)29-27(28(23)34)22-6-5-19(18-31)15-26(22)36-29/h5-6,15-17,21H,4,7-14H2,1-3H3.
What are the key properties of 9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxonaphtho[2,3-b][1]benzofuran-3-carbonitrile?
9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxonaphtho[2,3-b][1]benzofuran-3-carbonitrile has a molecular weight of 483.61 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxonaphtho[2,3-b][1]benzofuran-3-carbonitrile is sourced from PubChem (CID 66834862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).