1-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperidine-4-carboxylic acid

C17H19NO5 — CID 132585294

IUPAC1-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperidine-4-carboxylic acid
SMILESCc1cc(=O)oc2c(CN3CCC(C(=O)O)CC3)c(O)ccc12
InChIInChI=1S/C17H19NO5/c1-10-8-15(20)23-16-12(10)2-3-14(19)13(16)9-18-6-4-11(5-7-18)17(21)22/h2-3,8,11,19H,4-7,9H2,1H3,(H,21,22)
InChIKeyTWVRATRSOGRFMV-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.10
Rot. Bonds3

About 1-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperidine-4-carboxylic acid

1-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperidine-4-carboxylic acid (PubChem CID 132585294) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is 1-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperidine-4-carboxylic acid
PubChem CID132585294
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name1-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperidine-4-carboxylic acid
SMILESCc1cc(=O)oc2c(CN3CCC(C(=O)O)CC3)c(O)ccc12
InChIInChI=1S/C17H19NO5/c1-10-8-15(20)23-16-12(10)2-3-14(19)13(16)9-18-6-4-11(5-7-18)17(21)22/h2-3,8,11,19H,4-7,9H2,1H3,(H,21,22)
InChIKeyTWVRATRSOGRFMV-UHFFFAOYSA-N
XLogP2.10
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[4-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperazin-1-yl]acetic acid
CID 138319844
8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-methylchromen-2-one
CID 5350076
7-hydroxy-4-methyl-8-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one
CID 71754577
8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-4-methylchromen-2-one
CID 5391091
4-ethyl-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
CID 5417092
7-hydroxy-4-methyl-8-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]chromen-2-one
CID 71701378
7-hydroxy-8-(piperidin-1-ylmethyl)-4-propylchromen-2-one
CID 5322247
7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-phenylchromen-2-one
CID 5389371
6-ethyl-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one bromide
CID 18531146
7-hydroxy-3,4-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
CID 5417114
1-[(4-chloro-2,6-dimethylphenyl)methyl]piperidine-4-carboxylic acid
CID 122035800
2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl-(2-oxopropyl)amino]acetic acid
CID 130355789

Frequently Asked Questions

What is the IUPAC name of 1-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperidine-4-carboxylic acid (CID 132585294) is 1-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperidine-4-carboxylic acid is Cc1cc(=O)oc2c(CN3CCC(C(=O)O)CC3)c(O)ccc12.
What is the InChIKey of 1-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperidine-4-carboxylic acid?
The InChIKey is TWVRATRSOGRFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-10-8-15(20)23-16-12(10)2-3-14(19)13(16)9-18-6-4-11(5-7-18)17(21)22/h2-3,8,11,19H,4-7,9H2,1H3,(H,21,22).
What are the key properties of 1-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperidine-4-carboxylic acid?
1-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperidine-4-carboxylic acid has a molecular weight of 317.34 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 132585294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).