[6-hydroxy-13-(4-methyl-1,4-diazepan-1-yl)-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaen-5-yl] hydrogen carbonate;hydrochloride

C21H26ClN3O5 — CID 126686050

IUPAC[6-hydroxy-13-(4-methyl-1,4-diazepan-1-yl)-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaen-5-yl] hydrogen carbonate;hydrochloride
SMILESCN1CCCN(c2ccc3c(c2)CCCc2c-3[nH]c(=O)c(OC(=O)O)c2O)CC1.Cl
InChIInChI=1S/C21H25N3O5.ClH/c1-23-8-3-9-24(11-10-23)14-6-7-15-13(12-14)4-2-5-16-17(15)22-20(26)19(18(16)25)29-21(27)28;/h6-7,12H,2-5,8-11H2,1H3,(H,27,28)(H2,22,25,26);1H
InChIKeyNCVBFFDIXYUHAF-UHFFFAOYSA-N
MW435.91 g/mol
LogP2.86
Rot. Bonds2

About [6-hydroxy-13-(4-methyl-1,4-diazepan-1-yl)-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaen-5-yl] hydrogen carbonate;hydrochloride

[6-hydroxy-13-(4-methyl-1,4-diazepan-1-yl)-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaen-5-yl] hydrogen carbonate;hydrochloride (PubChem CID 126686050) has the molecular formula C21H26ClN3O5 and a molecular weight of 435.91 g/mol. Its IUPAC name is [6-hydroxy-13-(4-methyl-1,4-diazepan-1-yl)-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaen-5-yl] hydrogen carbonate;hydrochloride.

Molecular Properties

Compound Name[6-hydroxy-13-(4-methyl-1,4-diazepan-1-yl)-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaen-5-yl] hydrogen carbonate;hydrochloride
PubChem CID126686050
Molecular FormulaC21H26ClN3O5
Molecular Weight435.91 g/mol
Exact Mass435.16
IUPAC Name[6-hydroxy-13-(4-methyl-1,4-diazepan-1-yl)-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaen-5-yl] hydrogen carbonate;hydrochloride
SMILESCN1CCCN(c2ccc3c(c2)CCCc2c-3[nH]c(=O)c(OC(=O)O)c2O)CC1.Cl
InChIInChI=1S/C21H25N3O5.ClH/c1-23-8-3-9-24(11-10-23)14-6-7-15-13(12-14)4-2-5-16-17(15)22-20(26)19(18(16)25)29-21(27)28;/h6-7,12H,2-5,8-11H2,1H3,(H,27,28)(H2,22,25,26);1H
InChIKeyNCVBFFDIXYUHAF-UHFFFAOYSA-N
XLogP2.86
TPSA106.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.91
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [6-hydroxy-13-(4-methyl-1,4-diazepan-1-yl)-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaen-5-yl] hydrogen carbonate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-13-(4-methyl-1,4-diazepan-1-yl)-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaen-5-yl] hydrogen carbonate;hydrochloride?
The IUPAC name of [6-hydroxy-13-(4-methyl-1,4-diazepan-1-yl)-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaen-5-yl] hydrogen carbonate;hydrochloride (CID 126686050) is [6-hydroxy-13-(4-methyl-1,4-diazepan-1-yl)-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaen-5-yl] hydrogen carbonate;hydrochloride.
What is the SMILES notation for [6-hydroxy-13-(4-methyl-1,4-diazepan-1-yl)-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaen-5-yl] hydrogen carbonate;hydrochloride?
The canonical SMILES for [6-hydroxy-13-(4-methyl-1,4-diazepan-1-yl)-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaen-5-yl] hydrogen carbonate;hydrochloride is CN1CCCN(c2ccc3c(c2)CCCc2c-3[nH]c(=O)c(OC(=O)O)c2O)CC1.Cl.
What is the InChIKey of [6-hydroxy-13-(4-methyl-1,4-diazepan-1-yl)-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaen-5-yl] hydrogen carbonate;hydrochloride?
The InChIKey is NCVBFFDIXYUHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5.ClH/c1-23-8-3-9-24(11-10-23)14-6-7-15-13(12-14)4-2-5-16-17(15)22-20(26)19(18(16)25)29-21(27)28;/h6-7,12H,2-5,8-11H2,1H3,(H,27,28)(H2,22,25,26);1H.
What are the key properties of [6-hydroxy-13-(4-methyl-1,4-diazepan-1-yl)-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaen-5-yl] hydrogen carbonate;hydrochloride?
[6-hydroxy-13-(4-methyl-1,4-diazepan-1-yl)-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaen-5-yl] hydrogen carbonate;hydrochloride has a molecular weight of 435.91 g/mol, XLogP of 2.86, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-13-(4-methyl-1,4-diazepan-1-yl)-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaen-5-yl] hydrogen carbonate;hydrochloride is sourced from PubChem (CID 126686050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).