(3R)-1-[[3-(2,5-dimethoxyphenyl)-7-hydroxy-2-oxochromen-8-yl]methyl]piperidine-3-carboxylic acid

C24H25NO7 — CID 97161875

IUPAC(3R)-1-[[3-(2,5-dimethoxyphenyl)-7-hydroxy-2-oxochromen-8-yl]methyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(OC)c(-c2cc3ccc(O)c(CN4CCC[C@@H](C(=O)O)C4)c3oc2=O)c1
InChIInChI=1S/C24H25NO7/c1-30-16-6-8-21(31-2)17(11-16)18-10-14-5-7-20(26)19(22(14)32-24(18)29)13-25-9-3-4-15(12-25)23(27)28/h5-8,10-11,15,26H,3-4,9,12-13H2,1-2H3,(H,27,28)/t15-/m1/s1
InChIKeyBXRUOTGNUPNFLC-OAHLLOKOSA-N
MW439.46 g/mol
LogP3.48
Rot. Bonds6

About (3R)-1-[[3-(2,5-dimethoxyphenyl)-7-hydroxy-2-oxochromen-8-yl]methyl]piperidine-3-carboxylic acid

(3R)-1-[[3-(2,5-dimethoxyphenyl)-7-hydroxy-2-oxochromen-8-yl]methyl]piperidine-3-carboxylic acid (PubChem CID 97161875) has the molecular formula C24H25NO7 and a molecular weight of 439.46 g/mol. Its IUPAC name is (3R)-1-[[3-(2,5-dimethoxyphenyl)-7-hydroxy-2-oxochromen-8-yl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[3-(2,5-dimethoxyphenyl)-7-hydroxy-2-oxochromen-8-yl]methyl]piperidine-3-carboxylic acid
PubChem CID97161875
Molecular FormulaC24H25NO7
Molecular Weight439.46 g/mol
Exact Mass439.16
IUPAC Name(3R)-1-[[3-(2,5-dimethoxyphenyl)-7-hydroxy-2-oxochromen-8-yl]methyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(OC)c(-c2cc3ccc(O)c(CN4CCC[C@@H](C(=O)O)C4)c3oc2=O)c1
InChIInChI=1S/C24H25NO7/c1-30-16-6-8-21(31-2)17(11-16)18-10-14-5-7-20(26)19(22(14)32-24(18)29)13-25-9-3-4-15(12-25)23(27)28/h5-8,10-11,15,26H,3-4,9,12-13H2,1-2H3,(H,27,28)/t15-/m1/s1
InChIKeyBXRUOTGNUPNFLC-OAHLLOKOSA-N
XLogP3.48
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
CID 6235877
3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one
CID 7095053
1-[(2-ethyl-4,6-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 166303450
1-[(3-methoxynaphthalen-2-yl)methyl]piperidine-3-carboxylic acid
CID 122040667
3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one
CID 6236055
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 65053978
ethyl 1-[[4-(8-ethoxy-2-oxochromen-3-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]piperidine-3-carboxylate
CID 110275897
ethyl 1-[[7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-8-yl]methyl]piperidine-3-carboxylate
CID 110275940
(3S)-1-(2,5-dimethoxybenzoyl)piperidine-3-carboxylic acid
CID 51885492
1-(2,5-dimethoxybenzoyl)piperidine-3-carboxylic acid
CID 43092130
1-[(5-ethyl-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3571915
1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid
CID 91779862

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[3-(2,5-dimethoxyphenyl)-7-hydroxy-2-oxochromen-8-yl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[3-(2,5-dimethoxyphenyl)-7-hydroxy-2-oxochromen-8-yl]methyl]piperidine-3-carboxylic acid (CID 97161875) is (3R)-1-[[3-(2,5-dimethoxyphenyl)-7-hydroxy-2-oxochromen-8-yl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[[3-(2,5-dimethoxyphenyl)-7-hydroxy-2-oxochromen-8-yl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[3-(2,5-dimethoxyphenyl)-7-hydroxy-2-oxochromen-8-yl]methyl]piperidine-3-carboxylic acid is COc1ccc(OC)c(-c2cc3ccc(O)c(CN4CCC[C@@H](C(=O)O)C4)c3oc2=O)c1.
What is the InChIKey of (3R)-1-[[3-(2,5-dimethoxyphenyl)-7-hydroxy-2-oxochromen-8-yl]methyl]piperidine-3-carboxylic acid?
The InChIKey is BXRUOTGNUPNFLC-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H25NO7/c1-30-16-6-8-21(31-2)17(11-16)18-10-14-5-7-20(26)19(22(14)32-24(18)29)13-25-9-3-4-15(12-25)23(27)28/h5-8,10-11,15,26H,3-4,9,12-13H2,1-2H3,(H,27,28)/t15-/m1/s1.
What are the key properties of (3R)-1-[[3-(2,5-dimethoxyphenyl)-7-hydroxy-2-oxochromen-8-yl]methyl]piperidine-3-carboxylic acid?
(3R)-1-[[3-(2,5-dimethoxyphenyl)-7-hydroxy-2-oxochromen-8-yl]methyl]piperidine-3-carboxylic acid has a molecular weight of 439.46 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[3-(2,5-dimethoxyphenyl)-7-hydroxy-2-oxochromen-8-yl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 97161875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).