(3R)-1-[(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]piperidine-3-carboxylic acid

C23H23NO6 — CID 175049005

IUPAC(3R)-1-[(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]piperidine-3-carboxylic acid
SMILESCOc1cccc2c1C(=O)c1c(OC)cc(CN3CCC[C@@H](C(=O)O)C3)cc1C2=O
InChIInChI=1S/C23H23NO6/c1-29-17-7-3-6-15-19(17)22(26)20-16(21(15)25)9-13(10-18(20)30-2)11-24-8-4-5-14(12-24)23(27)28/h3,6-7,9-10,14H,4-5,8,11-12H2,1-2H3,(H,27,28)/t14-/m1/s1
InChIKeyYIDLTKNZDYCRJR-CQSZACIVSA-N
MW409.44 g/mol
LogP2.78
Rot. Bonds5

About (3R)-1-[(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]piperidine-3-carboxylic acid

(3R)-1-[(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]piperidine-3-carboxylic acid (PubChem CID 175049005) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is (3R)-1-[(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]piperidine-3-carboxylic acid
PubChem CID175049005
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name(3R)-1-[(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]piperidine-3-carboxylic acid
SMILESCOc1cccc2c1C(=O)c1c(OC)cc(CN3CCC[C@@H](C(=O)O)C3)cc1C2=O
InChIInChI=1S/C23H23NO6/c1-29-17-7-3-6-15-19(17)22(26)20-16(21(15)25)9-13(10-18(20)30-2)11-24-8-4-5-14(12-24)23(27)28/h3,6-7,9-10,14H,4-5,8,11-12H2,1-2H3,(H,27,28)/t14-/m1/s1
InChIKeyYIDLTKNZDYCRJR-CQSZACIVSA-N
XLogP2.78
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

3-[(4-acetylpiperazin-1-yl)methyl]-1,8-dimethoxyanthracene-9,10-dione
CID 155664851
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 65053978
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 122040812
1-[(3-methoxynaphthalen-2-yl)methyl]piperidine-3-carboxylic acid
CID 122040667
1-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]piperidine-3-carboxylic acid
CID 54848176
1-[(5-ethyl-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3571915
1-[(3-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
CID 24904650
1-[(2,3-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 23884997
4-methoxy-5-(2-piperidin-1-ylethoxy)-2-propylfluoren-9-one
CID 174392258
1-[[3-(cyanomethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 82135611
(3S)-1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 783278
(4-methoxy-3,5-dimethylphenyl)-[(3R)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42567289

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]piperidine-3-carboxylic acid (CID 175049005) is (3R)-1-[(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]piperidine-3-carboxylic acid is COc1cccc2c1C(=O)c1c(OC)cc(CN3CCC[C@@H](C(=O)O)C3)cc1C2=O.
What is the InChIKey of (3R)-1-[(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]piperidine-3-carboxylic acid?
The InChIKey is YIDLTKNZDYCRJR-CQSZACIVSA-N. The full InChI is InChI=1S/C23H23NO6/c1-29-17-7-3-6-15-19(17)22(26)20-16(21(15)25)9-13(10-18(20)30-2)11-24-8-4-5-14(12-24)23(27)28/h3,6-7,9-10,14H,4-5,8,11-12H2,1-2H3,(H,27,28)/t14-/m1/s1.
What are the key properties of (3R)-1-[(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]piperidine-3-carboxylic acid?
(3R)-1-[(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]piperidine-3-carboxylic acid has a molecular weight of 409.44 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 175049005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).