3,3,6,6-tetramethyl-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

C30H37NO5 — CID 3442134

IUPAC3,3,6,6-tetramethyl-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cccc(OCC(=O)N2CCCCC2)c1
InChIInChI=1S/C30H37NO5/c1-29(2)14-21(32)27-23(16-29)36-24-17-30(3,4)15-22(33)28(24)26(27)19-9-8-10-20(13-19)35-18-25(34)31-11-6-5-7-12-31/h8-10,13,26H,5-7,11-12,14-18H2,1-4H3
InChIKeyMEGKVRSOEJRYKK-UHFFFAOYSA-N
MW491.63 g/mol
LogP5.48
Rot. Bonds4

About 3,3,6,6-tetramethyl-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione

3,3,6,6-tetramethyl-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (PubChem CID 3442134) has the molecular formula C30H37NO5 and a molecular weight of 491.63 g/mol. Its IUPAC name is 3,3,6,6-tetramethyl-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name3,3,6,6-tetramethyl-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
PubChem CID3442134
Molecular FormulaC30H37NO5
Molecular Weight491.63 g/mol
Exact Mass491.27
IUPAC Name3,3,6,6-tetramethyl-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
SMILESCC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cccc(OCC(=O)N2CCCCC2)c1
InChIInChI=1S/C30H37NO5/c1-29(2)14-21(32)27-23(16-29)36-24-17-30(3,4)15-22(33)28(24)26(27)19-9-8-10-20(13-19)35-18-25(34)31-11-6-5-7-12-31/h8-10,13,26H,5-7,11-12,14-18H2,1-4H3
InChIKeyMEGKVRSOEJRYKK-UHFFFAOYSA-N
XLogP5.48
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3,3,6,6-tetramethyl-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione with MolForge

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Related Compounds

N-(4-methylphenyl)-2-[3-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenoxy]acetamide
CID 126224937
3,3,6,6-tetramethyl-9-(3-methylphenyl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 102422546
9-(3-bromophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1101266
2-[3-(2-aminopropyl)phenoxy]-1-(azepan-1-yl)ethanone
CID 60906670
2-[3-[(1R)-1-aminoethyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 30118492
2-[3-[3,3,6,6-tetramethyl-1,8-dioxo-10-(2-phenylethyl)-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenoxy]acetic acid
CID 126075051
methyl (4S)-2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1010522
2-[3-(2-aminobutyl)phenoxy]-1-piperidin-1-ylethanone
CID 60906554
2-(3-hydroxyphenoxy)-1-piperidin-1-ylethanone
CID 43143553
2-[3-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(3-chlorophenyl)acetamide
CID 4602055
3,3,6,6-tetramethyl-9-(4-pyrrolidin-1-ylphenyl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 126215308
2-[3-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenoxy]-N-(4-bromo-2-methylphenyl)acetamide
CID 4274738

Frequently Asked Questions

What is the IUPAC name of 3,3,6,6-tetramethyl-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The IUPAC name of 3,3,6,6-tetramethyl-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione (CID 3442134) is 3,3,6,6-tetramethyl-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 3,3,6,6-tetramethyl-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 3,3,6,6-tetramethyl-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cccc(OCC(=O)N2CCCCC2)c1.
What is the InChIKey of 3,3,6,6-tetramethyl-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
The InChIKey is MEGKVRSOEJRYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO5/c1-29(2)14-21(32)27-23(16-29)36-24-17-30(3,4)15-22(33)28(24)26(27)19-9-8-10-20(13-19)35-18-25(34)31-11-6-5-7-12-31/h8-10,13,26H,5-7,11-12,14-18H2,1-4H3.
What are the key properties of 3,3,6,6-tetramethyl-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione?
3,3,6,6-tetramethyl-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione has a molecular weight of 491.63 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6,6-tetramethyl-9-[3-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 3442134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).