4-[[(1R,2S,6R,7S)-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]methyl]-6-ethylchromen-2-one;dihydrochloride

C20H26Cl2N2O2 — CID 172897450

IUPAC4-[[(1R,2S,6R,7S)-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]methyl]-6-ethylchromen-2-one;dihydrochloride
SMILESCCc1ccc2oc(=O)cc(CN3C[C@@H]4[C@H](C3)[C@@H]3CC[C@H]4N3)c2c1.Cl.Cl
InChIInChI=1S/C20H24N2O2.2ClH/c1-2-12-3-6-19-14(7-12)13(8-20(23)24-19)9-22-10-15-16(11-22)18-5-4-17(15)21-18;;/h3,6-8,15-18,21H,2,4-5,9-11H2,1H3;2*1H/t15-,16+,17-,18+;;
InChIKeyCOWCWPWFUNBLQH-OHZAAYRNSA-N
MW397.35 g/mol
LogP3.38
Rot. Bonds3

About 4-[[(1R,2S,6R,7S)-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]methyl]-6-ethylchromen-2-one;dihydrochloride

4-[[(1R,2S,6R,7S)-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]methyl]-6-ethylchromen-2-one;dihydrochloride (PubChem CID 172897450) has the molecular formula C20H26Cl2N2O2 and a molecular weight of 397.35 g/mol. Its IUPAC name is 4-[[(1R,2S,6R,7S)-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]methyl]-6-ethylchromen-2-one;dihydrochloride.

Molecular Properties

Compound Name4-[[(1R,2S,6R,7S)-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]methyl]-6-ethylchromen-2-one;dihydrochloride
PubChem CID172897450
Molecular FormulaC20H26Cl2N2O2
Molecular Weight397.35 g/mol
Exact Mass396.14
IUPAC Name4-[[(1R,2S,6R,7S)-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]methyl]-6-ethylchromen-2-one;dihydrochloride
SMILESCCc1ccc2oc(=O)cc(CN3C[C@@H]4[C@H](C3)[C@@H]3CC[C@H]4N3)c2c1.Cl.Cl
InChIInChI=1S/C20H24N2O2.2ClH/c1-2-12-3-6-19-14(7-12)13(8-20(23)24-19)9-22-10-15-16(11-22)18-5-4-17(15)21-18;;/h3,6-8,15-18,21H,2,4-5,9-11H2,1H3;2*1H/t15-,16+,17-,18+;;
InChIKeyCOWCWPWFUNBLQH-OHZAAYRNSA-N
XLogP3.38
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
6-ethyl-4-[(4-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl)methyl]chromen-2-one;dihydrochloride
CID 172897300
4-[(4-benzhydrylpiperazin-1-yl)methyl]-6-ethylchromen-2-one
CID 3448856
2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 46367769
6-ethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one
CID 92878461
7-ethyl-4-[(4-methylsulfanylpiperidin-1-yl)methyl]chromen-2-one
CID 139022161
4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-ethylchromen-2-one
CID 46367757
N-(4-acetylphenyl)-2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide
CID 17250994
3-[[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]-4-methoxybenzaldehyde
CID 46367767
N-(2,6-dimethylphenyl)-2-[4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]acetamide
CID 17251293
4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-6-ethylchromen-2-one
CID 7198590

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2S,6R,7S)-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]methyl]-6-ethylchromen-2-one;dihydrochloride?
The IUPAC name of 4-[[(1R,2S,6R,7S)-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]methyl]-6-ethylchromen-2-one;dihydrochloride (CID 172897450) is 4-[[(1R,2S,6R,7S)-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]methyl]-6-ethylchromen-2-one;dihydrochloride.
What is the SMILES notation for 4-[[(1R,2S,6R,7S)-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]methyl]-6-ethylchromen-2-one;dihydrochloride?
The canonical SMILES for 4-[[(1R,2S,6R,7S)-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]methyl]-6-ethylchromen-2-one;dihydrochloride is CCc1ccc2oc(=O)cc(CN3C[C@@H]4[C@H](C3)[C@@H]3CC[C@H]4N3)c2c1.Cl.Cl.
What is the InChIKey of 4-[[(1R,2S,6R,7S)-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]methyl]-6-ethylchromen-2-one;dihydrochloride?
The InChIKey is COWCWPWFUNBLQH-OHZAAYRNSA-N. The full InChI is InChI=1S/C20H24N2O2.2ClH/c1-2-12-3-6-19-14(7-12)13(8-20(23)24-19)9-22-10-15-16(11-22)18-5-4-17(15)21-18;;/h3,6-8,15-18,21H,2,4-5,9-11H2,1H3;2*1H/t15-,16+,17-,18+;;.
What are the key properties of 4-[[(1R,2S,6R,7S)-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]methyl]-6-ethylchromen-2-one;dihydrochloride?
4-[[(1R,2S,6R,7S)-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]methyl]-6-ethylchromen-2-one;dihydrochloride has a molecular weight of 397.35 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2S,6R,7S)-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]methyl]-6-ethylchromen-2-one;dihydrochloride is sourced from PubChem (CID 172897450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).