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

C20H23NO6 — CID 6067540

IUPAC4-[[[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1c(O)ccc2c(CC(=O)NCC3CCC(C(=O)O)CC3)cc(=O)oc12
InChIInChI=1S/C20H23NO6/c1-11-16(22)7-6-15-14(9-18(24)27-19(11)15)8-17(23)21-10-12-2-4-13(5-3-12)20(25)26/h6-7,9,12-13,22H,2-5,8,10H2,1H3,(H,21,23)(H,25,26)
InChIKeyAAGZXUAWWBZQIW-UHFFFAOYSA-N
MW373.41 g/mol
LogP2.36
Rot. Bonds5

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

4-[[[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 6067540) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is 4-[[[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID6067540
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Name4-[[[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1c(O)ccc2c(CC(=O)NCC3CCC(C(=O)O)CC3)cc(=O)oc12
InChIInChI=1S/C20H23NO6/c1-11-16(22)7-6-15-14(9-18(24)27-19(11)15)8-17(23)21-10-12-2-4-13(5-3-12)20(25)26/h6-7,9,12-13,22H,2-5,8,10H2,1H3,(H,21,23)(H,25,26)
InChIKeyAAGZXUAWWBZQIW-UHFFFAOYSA-N
XLogP2.36
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]piperidine-4-carboxylate
CID 7093583
(4-hydroxycyclohexyl)-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium
CID 9265670
4-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 27134592
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 4-cyclohexylbutanoate
CID 18287365
7-hydroxy-8-methyl-4-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 7198646
4-[(2,4-dimethylanilino)methyl]-7-hydroxy-8-methylchromen-2-one
CID 9345429
4-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-7-hydroxy-8-methylchromen-2-one
CID 55864539
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(1S,2R)-2-methylcyclohexyl]azanium
CID 9256644
1-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperidine-4-carboxylic acid
CID 132585294
2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]acetamide
CID 95214572
4-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 30179762
(2R)-1-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 34930198

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 6067540) is 4-[[[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid is Cc1c(O)ccc2c(CC(=O)NCC3CCC(C(=O)O)CC3)cc(=O)oc12.
What is the InChIKey of 4-[[[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is AAGZXUAWWBZQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6/c1-11-16(22)7-6-15-14(9-18(24)27-19(11)15)8-17(23)21-10-12-2-4-13(5-3-12)20(25)26/h6-7,9,12-13,22H,2-5,8,10H2,1H3,(H,21,23)(H,25,26).
What are the key properties of 4-[[[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 373.41 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 6067540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).