4-[[(2S)-2-ethylpiperidin-1-yl]methyl]-3-hydroxy-1-methylbenzo[c]chromen-6-one

C22H25NO3 — CID 6958413

IUPAC4-[[(2S)-2-ethylpiperidin-1-yl]methyl]-3-hydroxy-1-methylbenzo[c]chromen-6-one
SMILESCC[C@H]1CCCCN1Cc1c(O)cc(C)c2c1oc(=O)c1ccccc12
InChIInChI=1S/C22H25NO3/c1-3-15-8-6-7-11-23(15)13-18-19(24)12-14(2)20-16-9-4-5-10-17(16)22(25)26-21(18)20/h4-5,9-10,12,15,24H,3,6-8,11,13H2,1-2H3/t15-/m0/s1
InChIKeyUKJAVIXLTRJIIJ-HNNXBMFYSA-N
MW351.45 g/mol
LogP4.72
Rot. Bonds3

About 4-[[(2S)-2-ethylpiperidin-1-yl]methyl]-3-hydroxy-1-methylbenzo[c]chromen-6-one

4-[[(2S)-2-ethylpiperidin-1-yl]methyl]-3-hydroxy-1-methylbenzo[c]chromen-6-one (PubChem CID 6958413) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 4-[[(2S)-2-ethylpiperidin-1-yl]methyl]-3-hydroxy-1-methylbenzo[c]chromen-6-one.

Molecular Properties

Compound Name4-[[(2S)-2-ethylpiperidin-1-yl]methyl]-3-hydroxy-1-methylbenzo[c]chromen-6-one
PubChem CID6958413
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name4-[[(2S)-2-ethylpiperidin-1-yl]methyl]-3-hydroxy-1-methylbenzo[c]chromen-6-one
SMILESCC[C@H]1CCCCN1Cc1c(O)cc(C)c2c1oc(=O)c1ccccc12
InChIInChI=1S/C22H25NO3/c1-3-15-8-6-7-11-23(15)13-18-19(24)12-14(2)20-16-9-4-5-10-17(16)22(25)26-21(18)20/h4-5,9-10,12,15,24H,3,6-8,11,13H2,1-2H3/t15-/m0/s1
InChIKeyUKJAVIXLTRJIIJ-HNNXBMFYSA-N
XLogP4.72
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-4-[(2-ethylpiperidin-1-yl)methyl]-3-hydroxybenzo[c]chromen-6-one
CID 6008145
6-[[(2S)-2-ethylpiperidin-1-yl]methyl]-5-hydroxy-7-methyl-4-phenylchromen-2-one
CID 5429176
6-chloro-8-[[(2S)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-4-methylchromen-2-one
CID 5397043
3-(2-chlorophenoxy)-8-[[(2R)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 7172266
3-[(2-ethylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 43266639
3-(3-chlorophenyl)-8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one;methane
CID 51064376
N-cyclopentyl-4-[(2-ethylpiperidin-1-yl)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide
CID 18593788
(2R)-1-[(2,6-difluorophenyl)methyl]-2-ethylpiperidine
CID 870763
3-[(2-ethylpiperidin-1-yl)methyl]-2,5,8-trimethyl-1H-quinolin-4-one
CID 2793694
3-[[(2R)-2-ethylpiperidin-1-yl]methyl]-1H-indole
CID 730166
[(2R)-1-[(2-methylphenyl)methyl]piperidin-2-yl]methanol
CID 796363
1-[2-[(2-ethylpyrrolidin-1-yl)methyl]-1-benzofuran-3-yl]-N-methylmethanamine
CID 62438605

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-ethylpiperidin-1-yl]methyl]-3-hydroxy-1-methylbenzo[c]chromen-6-one?
The IUPAC name of 4-[[(2S)-2-ethylpiperidin-1-yl]methyl]-3-hydroxy-1-methylbenzo[c]chromen-6-one (CID 6958413) is 4-[[(2S)-2-ethylpiperidin-1-yl]methyl]-3-hydroxy-1-methylbenzo[c]chromen-6-one.
What is the SMILES notation for 4-[[(2S)-2-ethylpiperidin-1-yl]methyl]-3-hydroxy-1-methylbenzo[c]chromen-6-one?
The canonical SMILES for 4-[[(2S)-2-ethylpiperidin-1-yl]methyl]-3-hydroxy-1-methylbenzo[c]chromen-6-one is CC[C@H]1CCCCN1Cc1c(O)cc(C)c2c1oc(=O)c1ccccc12.
What is the InChIKey of 4-[[(2S)-2-ethylpiperidin-1-yl]methyl]-3-hydroxy-1-methylbenzo[c]chromen-6-one?
The InChIKey is UKJAVIXLTRJIIJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-3-15-8-6-7-11-23(15)13-18-19(24)12-14(2)20-16-9-4-5-10-17(16)22(25)26-21(18)20/h4-5,9-10,12,15,24H,3,6-8,11,13H2,1-2H3/t15-/m0/s1.
What are the key properties of 4-[[(2S)-2-ethylpiperidin-1-yl]methyl]-3-hydroxy-1-methylbenzo[c]chromen-6-one?
4-[[(2S)-2-ethylpiperidin-1-yl]methyl]-3-hydroxy-1-methylbenzo[c]chromen-6-one has a molecular weight of 351.45 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-ethylpiperidin-1-yl]methyl]-3-hydroxy-1-methylbenzo[c]chromen-6-one is sourced from PubChem (CID 6958413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).