(4-hydroxy-5-methyl-2-oxo-8-pyrrolidin-1-yl-5,6-dihydro-1H-benzo[h]quinolin-3-yl) hydrogen carbonate

C19H20N2O5 — CID 126686125

IUPAC(4-hydroxy-5-methyl-2-oxo-8-pyrrolidin-1-yl-5,6-dihydro-1H-benzo[h]quinolin-3-yl) hydrogen carbonate
SMILESCC1Cc2cc(N3CCCC3)ccc2-c2[nH]c(=O)c(OC(=O)O)c(O)c21
InChIInChI=1S/C19H20N2O5/c1-10-8-11-9-12(21-6-2-3-7-21)4-5-13(11)15-14(10)16(22)17(18(23)20-15)26-19(24)25/h4-5,9-10H,2-3,6-8H2,1H3,(H,24,25)(H2,20,22,23)
InChIKeyAQSSFZCDLPRXPI-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.06
Rot. Bonds2

About (4-hydroxy-5-methyl-2-oxo-8-pyrrolidin-1-yl-5,6-dihydro-1H-benzo[h]quinolin-3-yl) hydrogen carbonate

(4-hydroxy-5-methyl-2-oxo-8-pyrrolidin-1-yl-5,6-dihydro-1H-benzo[h]quinolin-3-yl) hydrogen carbonate (PubChem CID 126686125) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is (4-hydroxy-5-methyl-2-oxo-8-pyrrolidin-1-yl-5,6-dihydro-1H-benzo[h]quinolin-3-yl) hydrogen carbonate.

Molecular Properties

Compound Name(4-hydroxy-5-methyl-2-oxo-8-pyrrolidin-1-yl-5,6-dihydro-1H-benzo[h]quinolin-3-yl) hydrogen carbonate
PubChem CID126686125
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name(4-hydroxy-5-methyl-2-oxo-8-pyrrolidin-1-yl-5,6-dihydro-1H-benzo[h]quinolin-3-yl) hydrogen carbonate
SMILESCC1Cc2cc(N3CCCC3)ccc2-c2[nH]c(=O)c(OC(=O)O)c(O)c21
InChIInChI=1S/C19H20N2O5/c1-10-8-11-9-12(21-6-2-3-7-21)4-5-13(11)15-14(10)16(22)17(18(23)20-15)26-19(24)25/h4-5,9-10H,2-3,6-8H2,1H3,(H,24,25)(H2,20,22,23)
InChIKeyAQSSFZCDLPRXPI-UHFFFAOYSA-N
XLogP3.06
TPSA102.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

8-[(1S,5R,6R)-1,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylic acid
CID 145032367
[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
[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
[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
[9-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-[1]benzoxepino[5,4-b]pyridin-3-yl] hydrogen carbonate;hydrochloride
CID 126685991
(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
[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
[15-(ethylaminomethyl)-6-hydroxy-8,14-dimethyl-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 126686008
9-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-[1]benzoxepino[5,4-b]pyridine-3-carboxylic acid
CID 123514544
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

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-5-methyl-2-oxo-8-pyrrolidin-1-yl-5,6-dihydro-1H-benzo[h]quinolin-3-yl) hydrogen carbonate?
The IUPAC name of (4-hydroxy-5-methyl-2-oxo-8-pyrrolidin-1-yl-5,6-dihydro-1H-benzo[h]quinolin-3-yl) hydrogen carbonate (CID 126686125) is (4-hydroxy-5-methyl-2-oxo-8-pyrrolidin-1-yl-5,6-dihydro-1H-benzo[h]quinolin-3-yl) hydrogen carbonate.
What is the SMILES notation for (4-hydroxy-5-methyl-2-oxo-8-pyrrolidin-1-yl-5,6-dihydro-1H-benzo[h]quinolin-3-yl) hydrogen carbonate?
The canonical SMILES for (4-hydroxy-5-methyl-2-oxo-8-pyrrolidin-1-yl-5,6-dihydro-1H-benzo[h]quinolin-3-yl) hydrogen carbonate is CC1Cc2cc(N3CCCC3)ccc2-c2[nH]c(=O)c(OC(=O)O)c(O)c21.
What is the InChIKey of (4-hydroxy-5-methyl-2-oxo-8-pyrrolidin-1-yl-5,6-dihydro-1H-benzo[h]quinolin-3-yl) hydrogen carbonate?
The InChIKey is AQSSFZCDLPRXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-10-8-11-9-12(21-6-2-3-7-21)4-5-13(11)15-14(10)16(22)17(18(23)20-15)26-19(24)25/h4-5,9-10H,2-3,6-8H2,1H3,(H,24,25)(H2,20,22,23).
What are the key properties of (4-hydroxy-5-methyl-2-oxo-8-pyrrolidin-1-yl-5,6-dihydro-1H-benzo[h]quinolin-3-yl) hydrogen carbonate?
(4-hydroxy-5-methyl-2-oxo-8-pyrrolidin-1-yl-5,6-dihydro-1H-benzo[h]quinolin-3-yl) hydrogen carbonate has a molecular weight of 356.38 g/mol, XLogP of 3.06, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-5-methyl-2-oxo-8-pyrrolidin-1-yl-5,6-dihydro-1H-benzo[h]quinolin-3-yl) hydrogen carbonate is sourced from PubChem (CID 126686125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).