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

C22H28ClN3O5 — CID 126685974

IUPAC[13-[4-(dimethylamino)piperidin-1-yl]-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaen-5-yl] hydrogen carbonate;hydrochloride
SMILESCN(C)C1CCN(c2ccc3c(c2)CCCc2c-3[nH]c(=O)c(OC(=O)O)c2O)CC1.Cl
InChIInChI=1S/C22H27N3O5.ClH/c1-24(2)14-8-10-25(11-9-14)15-6-7-16-13(12-15)4-3-5-17-18(16)23-21(27)20(19(17)26)30-22(28)29;/h6-7,12,14H,3-5,8-11H2,1-2H3,(H,28,29)(H2,23,26,27);1H
InChIKeyAMCKUBCSDZOXNO-UHFFFAOYSA-N
MW449.94 g/mol
LogP3.25
Rot. Bonds3

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

[13-[4-(dimethylamino)piperidin-1-yl]-6-hydroxy-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 126685974) has the molecular formula C22H28ClN3O5 and a molecular weight of 449.94 g/mol. Its IUPAC name is [13-[4-(dimethylamino)piperidin-1-yl]-6-hydroxy-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[13-[4-(dimethylamino)piperidin-1-yl]-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaen-5-yl] hydrogen carbonate;hydrochloride
PubChem CID126685974
Molecular FormulaC22H28ClN3O5
Molecular Weight449.94 g/mol
Exact Mass449.17
IUPAC Name[13-[4-(dimethylamino)piperidin-1-yl]-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaen-5-yl] hydrogen carbonate;hydrochloride
SMILESCN(C)C1CCN(c2ccc3c(c2)CCCc2c-3[nH]c(=O)c(OC(=O)O)c2O)CC1.Cl
InChIInChI=1S/C22H27N3O5.ClH/c1-24(2)14-8-10-25(11-9-14)15-6-7-16-13(12-15)4-3-5-17-18(16)23-21(27)20(19(17)26)30-22(28)29;/h6-7,12,14H,3-5,8-11H2,1-2H3,(H,28,29)(H2,23,26,27);1H
InChIKeyAMCKUBCSDZOXNO-UHFFFAOYSA-N
XLogP3.25
TPSA106.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [13-[4-(dimethylamino)piperidin-1-yl]-6-hydroxy-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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Related Compounds

[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
[14-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaen-5-yl] hydrogen carbonate
CID 126686112
(4-hydroxy-7-methyl-2-oxo-9-pyrrolidin-1-yl-5,6-dihydro-1H-pyrido[3,2-d][1]benzazepin-3-yl) hydrogen carbonate
CID 126686073
(4-hydroxy-2-oxo-9-pyrrolidin-1-yl-1,5,6,7-tetrahydropyrido[3,2-d][1]benzazepin-3-yl) hydrogen carbonate
CID 126685980
(4-hydroxy-5-methyl-2-oxo-8-pyrrolidin-1-yl-5,6-dihydro-1H-benzo[h]quinolin-3-yl) hydrogen carbonate
CID 126686125
[9-[3-(dimethylamino)pyrrolidin-1-yl]-4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-[1]benzoxepino[5,4-b]pyridin-3-yl] hydrogen carbonate
CID 126686064
13-(1,4-diazepan-1-yl)-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaene-5-carboxylic acid
CID 71285082
13-[(4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaene-5-carboxylic acid
CID 71285419
6-hydroxy-13-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaene-5-carboxylic acid;hydrochloride
CID 71285569
[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
[6-hydroxy-15-[(3-methoxypyrrolidin-1-yl)methyl]-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate
CID 126686237
[6-hydroxy-15-methyl-16-(methylaminomethyl)-4-oxo-3,15-diazatetracyclo[10.7.0.02,7.014,18]nonadeca-1(12),2(7),5,13,16,18-hexaen-5-yl] hydrogen carbonate;hydrochloride
CID 126686037

Frequently Asked Questions

What is the IUPAC name of [13-[4-(dimethylamino)piperidin-1-yl]-6-hydroxy-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 [13-[4-(dimethylamino)piperidin-1-yl]-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaen-5-yl] hydrogen carbonate;hydrochloride (CID 126685974) is [13-[4-(dimethylamino)piperidin-1-yl]-6-hydroxy-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 [13-[4-(dimethylamino)piperidin-1-yl]-6-hydroxy-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 [13-[4-(dimethylamino)piperidin-1-yl]-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaen-5-yl] hydrogen carbonate;hydrochloride is CN(C)C1CCN(c2ccc3c(c2)CCCc2c-3[nH]c(=O)c(OC(=O)O)c2O)CC1.Cl.
What is the InChIKey of [13-[4-(dimethylamino)piperidin-1-yl]-6-hydroxy-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 AMCKUBCSDZOXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5.ClH/c1-24(2)14-8-10-25(11-9-14)15-6-7-16-13(12-15)4-3-5-17-18(16)23-21(27)20(19(17)26)30-22(28)29;/h6-7,12,14H,3-5,8-11H2,1-2H3,(H,28,29)(H2,23,26,27);1H.
What are the key properties of [13-[4-(dimethylamino)piperidin-1-yl]-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaen-5-yl] hydrogen carbonate;hydrochloride?
[13-[4-(dimethylamino)piperidin-1-yl]-6-hydroxy-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 449.94 g/mol, XLogP of 3.25, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [13-[4-(dimethylamino)piperidin-1-yl]-6-hydroxy-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 126685974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).