6-ethyl-4-[(4-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl)methyl]chromen-2-one;dihydrochloride

C21H30Cl2N2O3 — CID 172897300

IUPAC6-ethyl-4-[(4-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl)methyl]chromen-2-one;dihydrochloride
SMILESCCc1ccc2oc(=O)cc(CN3CC(O)CC4(CCNCC4)C3)c2c1.Cl.Cl
InChIInChI=1S/C21H28N2O3.2ClH/c1-2-15-3-4-19-18(9-15)16(10-20(25)26-19)12-23-13-17(24)11-21(14-23)5-7-22-8-6-21;;/h3-4,9-10,17,22,24H,2,5-8,11-14H2,1H3;2*1H
InChIKeyCQWRNFYEJFVECP-UHFFFAOYSA-N
MW429.39 g/mol
LogP3.14
Rot. Bonds3

About 6-ethyl-4-[(4-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl)methyl]chromen-2-one;dihydrochloride

6-ethyl-4-[(4-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl)methyl]chromen-2-one;dihydrochloride (PubChem CID 172897300) has the molecular formula C21H30Cl2N2O3 and a molecular weight of 429.39 g/mol. Its IUPAC name is 6-ethyl-4-[(4-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl)methyl]chromen-2-one;dihydrochloride.

Molecular Properties

Compound Name6-ethyl-4-[(4-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl)methyl]chromen-2-one;dihydrochloride
PubChem CID172897300
Molecular FormulaC21H30Cl2N2O3
Molecular Weight429.39 g/mol
Exact Mass428.16
IUPAC Name6-ethyl-4-[(4-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl)methyl]chromen-2-one;dihydrochloride
SMILESCCc1ccc2oc(=O)cc(CN3CC(O)CC4(CCNCC4)C3)c2c1.Cl.Cl
InChIInChI=1S/C21H28N2O3.2ClH/c1-2-15-3-4-19-18(9-15)16(10-20(25)26-19)12-23-13-17(24)11-21(14-23)5-7-22-8-6-21;;/h3-4,9-10,17,22,24H,2,5-8,11-14H2,1H3;2*1H
InChIKeyCQWRNFYEJFVECP-UHFFFAOYSA-N
XLogP3.14
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-ethyl-4-[(4-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl)methyl]chromen-2-one;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(1R,2S,6R,7S)-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]methyl]-6-ethylchromen-2-one;dihydrochloride
CID 172897450
4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-ethylchromen-2-one
CID 7198589
6-ethyl-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]chromen-2-one
CID 665648
2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 46367769
4-[(4-benzhydrylpiperazin-1-yl)methyl]-6-ethylchromen-2-one
CID 3448856
N-(2,6-dimethylphenyl)-2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide
CID 17251293
6-ethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one
CID 92878461
N-(4-acetylphenyl)-2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide
CID 17250994
4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-ethylchromen-2-one
CID 46367757
4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6-ethylchromen-2-one
CID 7198590
3-[[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]-4-methoxybenzaldehyde
CID 46367767
2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 17251306

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-4-[(4-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl)methyl]chromen-2-one;dihydrochloride?
The IUPAC name of 6-ethyl-4-[(4-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl)methyl]chromen-2-one;dihydrochloride (CID 172897300) is 6-ethyl-4-[(4-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl)methyl]chromen-2-one;dihydrochloride.
What is the SMILES notation for 6-ethyl-4-[(4-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl)methyl]chromen-2-one;dihydrochloride?
The canonical SMILES for 6-ethyl-4-[(4-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl)methyl]chromen-2-one;dihydrochloride is CCc1ccc2oc(=O)cc(CN3CC(O)CC4(CCNCC4)C3)c2c1.Cl.Cl.
What is the InChIKey of 6-ethyl-4-[(4-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl)methyl]chromen-2-one;dihydrochloride?
The InChIKey is CQWRNFYEJFVECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3.2ClH/c1-2-15-3-4-19-18(9-15)16(10-20(25)26-19)12-23-13-17(24)11-21(14-23)5-7-22-8-6-21;;/h3-4,9-10,17,22,24H,2,5-8,11-14H2,1H3;2*1H.
What are the key properties of 6-ethyl-4-[(4-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl)methyl]chromen-2-one;dihydrochloride?
6-ethyl-4-[(4-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl)methyl]chromen-2-one;dihydrochloride has a molecular weight of 429.39 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-4-[(4-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl)methyl]chromen-2-one;dihydrochloride is sourced from PubChem (CID 172897300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).