(2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-1-benzofuran-3-one

C27H30N2O4 — CID 35493957

IUPAC(2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-1-benzofuran-3-one
SMILESCOc1ccc2c(c1)c(/C=C1\Oc3c(ccc(O)c3CN3C[C@H](C)C[C@@H](C)C3)C1=O)cn2C
InChIInChI=1S/C27H30N2O4/c1-16-9-17(2)13-29(12-16)15-22-24(30)8-6-20-26(31)25(33-27(20)22)10-18-14-28(3)23-7-5-19(32-4)11-21(18)23/h5-8,10-11,14,16-17,30H,9,12-13,15H2,1-4H3/b25-10-/t16-,17-/m1/s1
InChIKeyVKYHRZAQGUHHKK-RSAKMCAJSA-N
MW446.55 g/mol
LogP4.99
Rot. Bonds4

About (2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-1-benzofuran-3-one

(2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-1-benzofuran-3-one (PubChem CID 35493957) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is (2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-1-benzofuran-3-one
PubChem CID35493957
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Name(2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-1-benzofuran-3-one
SMILESCOc1ccc2c(c1)c(/C=C1\Oc3c(ccc(O)c3CN3C[C@H](C)C[C@@H](C)C3)C1=O)cn2C
InChIInChI=1S/C27H30N2O4/c1-16-9-17(2)13-29(12-16)15-22-24(30)8-6-20-26(31)25(33-27(20)22)10-18-14-28(3)23-7-5-19(32-4)11-21(18)23/h5-8,10-11,14,16-17,30H,9,12-13,15H2,1-4H3/b25-10-/t16-,17-/m1/s1
InChIKeyVKYHRZAQGUHHKK-RSAKMCAJSA-N
XLogP4.99
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 35493918
(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one
CID 29105021
(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-hydroxy-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 35494317
(2Z)-7-(azepan-1-ylmethyl)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 35494331
(2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-[[(3R)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 93155640
(2E)-2-[(2-chlorophenyl)methylidene]-7-[(3,5-dimethylpiperidin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one
CID 110275641
7-[(3,5-dimethylpiperidin-1-yl)methyl]-6-hydroxy-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 4969797
(2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 29021345
(2Z,9R)-9-(3-hydroxy-4-methoxyphenyl)-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 125122614
ethyl 2-[[(2Z)-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 35494167
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one
CID 163181650
(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one
CID 29105215

Frequently Asked Questions

What is the IUPAC name of (2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-1-benzofuran-3-one (CID 35493957) is (2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-1-benzofuran-3-one is COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(O)c3CN3C[C@H](C)C[C@@H](C)C3)C1=O)cn2C.
What is the InChIKey of (2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-1-benzofuran-3-one?
The InChIKey is VKYHRZAQGUHHKK-RSAKMCAJSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-16-9-17(2)13-29(12-16)15-22-24(30)8-6-20-26(31)25(33-27(20)22)10-18-14-28(3)23-7-5-19(32-4)11-21(18)23/h5-8,10-11,14,16-17,30H,9,12-13,15H2,1-4H3/b25-10-/t16-,17-/m1/s1.
What are the key properties of (2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-1-benzofuran-3-one?
(2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-1-benzofuran-3-one has a molecular weight of 446.55 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 35493957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).