[14-(ethylaminomethyl)-6-hydroxy-15-methyl-4-oxo-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),13,17-hexaen-5-yl] hydrogen carbonate;hydrochloride

C21H24ClN3O5 — CID 126686200

IUPAC[14-(ethylaminomethyl)-6-hydroxy-15-methyl-4-oxo-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),13,17-hexaen-5-yl] hydrogen carbonate;hydrochloride
SMILESCCNCc1cc2c3c(ccc2n1C)-c1[nH]c(=O)c(OC(=O)O)c(O)c1CCC3.Cl
InChIInChI=1S/C21H23N3O5.ClH/c1-3-22-10-11-9-15-12-5-4-6-14-17(13(12)7-8-16(15)24(11)2)23-20(26)19(18(14)25)29-21(27)28;/h7-9,22H,3-6,10H2,1-2H3,(H,27,28)(H2,23,25,26);1H
InChIKeyOOZZYUXGEBZSLY-UHFFFAOYSA-N
MW433.89 g/mol
LogP3.32
Rot. Bonds4

About [14-(ethylaminomethyl)-6-hydroxy-15-methyl-4-oxo-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),13,17-hexaen-5-yl] hydrogen carbonate;hydrochloride

[14-(ethylaminomethyl)-6-hydroxy-15-methyl-4-oxo-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),13,17-hexaen-5-yl] hydrogen carbonate;hydrochloride (PubChem CID 126686200) has the molecular formula C21H24ClN3O5 and a molecular weight of 433.89 g/mol. Its IUPAC name is [14-(ethylaminomethyl)-6-hydroxy-15-methyl-4-oxo-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),13,17-hexaen-5-yl] hydrogen carbonate;hydrochloride.

Molecular Properties

Compound Name[14-(ethylaminomethyl)-6-hydroxy-15-methyl-4-oxo-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),13,17-hexaen-5-yl] hydrogen carbonate;hydrochloride
PubChem CID126686200
Molecular FormulaC21H24ClN3O5
Molecular Weight433.89 g/mol
Exact Mass433.14
IUPAC Name[14-(ethylaminomethyl)-6-hydroxy-15-methyl-4-oxo-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),13,17-hexaen-5-yl] hydrogen carbonate;hydrochloride
SMILESCCNCc1cc2c3c(ccc2n1C)-c1[nH]c(=O)c(OC(=O)O)c(O)c1CCC3.Cl
InChIInChI=1S/C21H23N3O5.ClH/c1-3-22-10-11-9-15-12-5-4-6-14-17(13(12)7-8-16(15)24(11)2)23-20(26)19(18(14)25)29-21(27)28;/h7-9,22H,3-6,10H2,1-2H3,(H,27,28)(H2,23,25,26);1H
InChIKeyOOZZYUXGEBZSLY-UHFFFAOYSA-N
XLogP3.32
TPSA116.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.89
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [14-(ethylaminomethyl)-6-hydroxy-15-methyl-4-oxo-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),13,17-hexaen-5-yl] hydrogen carbonate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [14-(ethylaminomethyl)-6-hydroxy-15-methyl-4-oxo-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),13,17-hexaen-5-yl] hydrogen carbonate;hydrochloride?
The IUPAC name of [14-(ethylaminomethyl)-6-hydroxy-15-methyl-4-oxo-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),13,17-hexaen-5-yl] hydrogen carbonate;hydrochloride (CID 126686200) is [14-(ethylaminomethyl)-6-hydroxy-15-methyl-4-oxo-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),13,17-hexaen-5-yl] hydrogen carbonate;hydrochloride.
What is the SMILES notation for [14-(ethylaminomethyl)-6-hydroxy-15-methyl-4-oxo-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),13,17-hexaen-5-yl] hydrogen carbonate;hydrochloride?
The canonical SMILES for [14-(ethylaminomethyl)-6-hydroxy-15-methyl-4-oxo-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),13,17-hexaen-5-yl] hydrogen carbonate;hydrochloride is CCNCc1cc2c3c(ccc2n1C)-c1[nH]c(=O)c(OC(=O)O)c(O)c1CCC3.Cl.
What is the InChIKey of [14-(ethylaminomethyl)-6-hydroxy-15-methyl-4-oxo-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),13,17-hexaen-5-yl] hydrogen carbonate;hydrochloride?
The InChIKey is OOZZYUXGEBZSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5.ClH/c1-3-22-10-11-9-15-12-5-4-6-14-17(13(12)7-8-16(15)24(11)2)23-20(26)19(18(14)25)29-21(27)28;/h7-9,22H,3-6,10H2,1-2H3,(H,27,28)(H2,23,25,26);1H.
What are the key properties of [14-(ethylaminomethyl)-6-hydroxy-15-methyl-4-oxo-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),13,17-hexaen-5-yl] hydrogen carbonate;hydrochloride?
[14-(ethylaminomethyl)-6-hydroxy-15-methyl-4-oxo-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),13,17-hexaen-5-yl] hydrogen carbonate;hydrochloride has a molecular weight of 433.89 g/mol, XLogP of 3.32, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [14-(ethylaminomethyl)-6-hydroxy-15-methyl-4-oxo-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),13,17-hexaen-5-yl] hydrogen carbonate;hydrochloride is sourced from PubChem (CID 126686200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).