2-[[(1R)-1-(6-methyl-4-oxo-2-piperidin-1-ylchromen-8-yl)ethyl]amino]benzoic acid

C24H26N2O4 — CID 156876271

IUPAC2-[[(1R)-1-(6-methyl-4-oxo-2-piperidin-1-ylchromen-8-yl)ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2oc(N3CCCCC3)cc(=O)c2c1
InChIInChI=1S/C24H26N2O4/c1-15-12-18(16(2)25-20-9-5-4-8-17(20)24(28)29)23-19(13-15)21(27)14-22(30-23)26-10-6-3-7-11-26/h4-5,8-9,12-14,16,25H,3,6-7,10-11H2,1-2H3,(H,28,29)/t16-/m1/s1
InChIKeyAMPHAZIYGFLWJC-MRXNPFEDSA-N
MW406.48 g/mol
LogP4.96
Rot. Bonds5

About 2-[[(1R)-1-(6-methyl-4-oxo-2-piperidin-1-ylchromen-8-yl)ethyl]amino]benzoic acid

2-[[(1R)-1-(6-methyl-4-oxo-2-piperidin-1-ylchromen-8-yl)ethyl]amino]benzoic acid (PubChem CID 156876271) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-[[(1R)-1-(6-methyl-4-oxo-2-piperidin-1-ylchromen-8-yl)ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-(6-methyl-4-oxo-2-piperidin-1-ylchromen-8-yl)ethyl]amino]benzoic acid
PubChem CID156876271
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name2-[[(1R)-1-(6-methyl-4-oxo-2-piperidin-1-ylchromen-8-yl)ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2oc(N3CCCCC3)cc(=O)c2c1
InChIInChI=1S/C24H26N2O4/c1-15-12-18(16(2)25-20-9-5-4-8-17(20)24(28)29)23-19(13-15)21(27)14-22(30-23)26-10-6-3-7-11-26/h4-5,8-9,12-14,16,25H,3,6-7,10-11H2,1-2H3,(H,28,29)/t16-/m1/s1
InChIKeyAMPHAZIYGFLWJC-MRXNPFEDSA-N
XLogP4.96
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(6-methyl-4-oxo-2-piperidin-1-ylchromen-8-yl)ethyl]amino]benzoic acid?
The IUPAC name of 2-[[(1R)-1-(6-methyl-4-oxo-2-piperidin-1-ylchromen-8-yl)ethyl]amino]benzoic acid (CID 156876271) is 2-[[(1R)-1-(6-methyl-4-oxo-2-piperidin-1-ylchromen-8-yl)ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1R)-1-(6-methyl-4-oxo-2-piperidin-1-ylchromen-8-yl)ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1R)-1-(6-methyl-4-oxo-2-piperidin-1-ylchromen-8-yl)ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2oc(N3CCCCC3)cc(=O)c2c1.
What is the InChIKey of 2-[[(1R)-1-(6-methyl-4-oxo-2-piperidin-1-ylchromen-8-yl)ethyl]amino]benzoic acid?
The InChIKey is AMPHAZIYGFLWJC-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-15-12-18(16(2)25-20-9-5-4-8-17(20)24(28)29)23-19(13-15)21(27)14-22(30-23)26-10-6-3-7-11-26/h4-5,8-9,12-14,16,25H,3,6-7,10-11H2,1-2H3,(H,28,29)/t16-/m1/s1.
What are the key properties of 2-[[(1R)-1-(6-methyl-4-oxo-2-piperidin-1-ylchromen-8-yl)ethyl]amino]benzoic acid?
2-[[(1R)-1-(6-methyl-4-oxo-2-piperidin-1-ylchromen-8-yl)ethyl]amino]benzoic acid has a molecular weight of 406.48 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(6-methyl-4-oxo-2-piperidin-1-ylchromen-8-yl)ethyl]amino]benzoic acid is sourced from PubChem (CID 156876271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).