6-[2-(dimethylamino)ethyl]-5-hydroxy-3-(3H-inden-5-yl)-8,8-dimethylpyrano[2,3-h]chromen-4-one

C27H27NO4 — CID 164979268

IUPAC6-[2-(dimethylamino)ethyl]-5-hydroxy-3-(3H-inden-5-yl)-8,8-dimethylpyrano[2,3-h]chromen-4-one
SMILESCN(C)CCc1c2c(c3occ(-c4ccc5c(c4)CC=C5)c(=O)c3c1O)C=CC(C)(C)O2
InChIInChI=1S/C27H27NO4/c1-27(2)12-10-20-25(32-27)19(11-13-28(3)4)23(29)22-24(30)21(15-31-26(20)22)18-9-8-16-6-5-7-17(16)14-18/h5-6,8-10,12,14-15,29H,7,11,13H2,1-4H3
InChIKeyDAGIEMZXWOMGAA-UHFFFAOYSA-N
MW429.52 g/mol
LogP5.02
Rot. Bonds4

About 6-[2-(dimethylamino)ethyl]-5-hydroxy-3-(3H-inden-5-yl)-8,8-dimethylpyrano[2,3-h]chromen-4-one

6-[2-(dimethylamino)ethyl]-5-hydroxy-3-(3H-inden-5-yl)-8,8-dimethylpyrano[2,3-h]chromen-4-one (PubChem CID 164979268) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is 6-[2-(dimethylamino)ethyl]-5-hydroxy-3-(3H-inden-5-yl)-8,8-dimethylpyrano[2,3-h]chromen-4-one.

Molecular Properties

Compound Name6-[2-(dimethylamino)ethyl]-5-hydroxy-3-(3H-inden-5-yl)-8,8-dimethylpyrano[2,3-h]chromen-4-one
PubChem CID164979268
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Name6-[2-(dimethylamino)ethyl]-5-hydroxy-3-(3H-inden-5-yl)-8,8-dimethylpyrano[2,3-h]chromen-4-one
SMILESCN(C)CCc1c2c(c3occ(-c4ccc5c(c4)CC=C5)c(=O)c3c1O)C=CC(C)(C)O2
InChIInChI=1S/C27H27NO4/c1-27(2)12-10-20-25(32-27)19(11-13-28(3)4)23(29)22-24(30)21(15-31-26(20)22)18-9-8-16-6-5-7-17(16)14-18/h5-6,8-10,12,14-15,29H,7,11,13H2,1-4H3
InChIKeyDAGIEMZXWOMGAA-UHFFFAOYSA-N
XLogP5.02
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(dimethylamino)ethyl]-5-hydroxy-3-(3H-inden-5-yl)-8,8-dimethylpyrano[2,3-h]chromen-4-one?
The IUPAC name of 6-[2-(dimethylamino)ethyl]-5-hydroxy-3-(3H-inden-5-yl)-8,8-dimethylpyrano[2,3-h]chromen-4-one (CID 164979268) is 6-[2-(dimethylamino)ethyl]-5-hydroxy-3-(3H-inden-5-yl)-8,8-dimethylpyrano[2,3-h]chromen-4-one.
What is the SMILES notation for 6-[2-(dimethylamino)ethyl]-5-hydroxy-3-(3H-inden-5-yl)-8,8-dimethylpyrano[2,3-h]chromen-4-one?
The canonical SMILES for 6-[2-(dimethylamino)ethyl]-5-hydroxy-3-(3H-inden-5-yl)-8,8-dimethylpyrano[2,3-h]chromen-4-one is CN(C)CCc1c2c(c3occ(-c4ccc5c(c4)CC=C5)c(=O)c3c1O)C=CC(C)(C)O2.
What is the InChIKey of 6-[2-(dimethylamino)ethyl]-5-hydroxy-3-(3H-inden-5-yl)-8,8-dimethylpyrano[2,3-h]chromen-4-one?
The InChIKey is DAGIEMZXWOMGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO4/c1-27(2)12-10-20-25(32-27)19(11-13-28(3)4)23(29)22-24(30)21(15-31-26(20)22)18-9-8-16-6-5-7-17(16)14-18/h5-6,8-10,12,14-15,29H,7,11,13H2,1-4H3.
What are the key properties of 6-[2-(dimethylamino)ethyl]-5-hydroxy-3-(3H-inden-5-yl)-8,8-dimethylpyrano[2,3-h]chromen-4-one?
6-[2-(dimethylamino)ethyl]-5-hydroxy-3-(3H-inden-5-yl)-8,8-dimethylpyrano[2,3-h]chromen-4-one has a molecular weight of 429.52 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(dimethylamino)ethyl]-5-hydroxy-3-(3H-inden-5-yl)-8,8-dimethylpyrano[2,3-h]chromen-4-one is sourced from PubChem (CID 164979268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).