[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

C21H25N3O6 — CID 126686064

IUPAC[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
SMILESCC1COc2cc(N3CCC(N(C)C)C3)ccc2-c2[nH]c(=O)c(OC(=O)O)c(O)c21
InChIInChI=1S/C21H25N3O6/c1-11-10-29-15-8-12(24-7-6-13(9-24)23(2)3)4-5-14(15)17-16(11)18(25)19(20(26)22-17)30-21(27)28/h4-5,8,11,13H,6-7,9-10H2,1-3H3,(H,27,28)(H2,22,25,26)
InChIKeyCFZWMYSEMQMYTQ-UHFFFAOYSA-N
MW415.45 g/mol
LogP2.44
Rot. Bonds3

About [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

[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 (PubChem CID 126686064) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID126686064
Molecular FormulaC21H25N3O6
Molecular Weight415.45 g/mol
Exact Mass415.17
IUPAC Name[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
SMILESCC1COc2cc(N3CCC(N(C)C)C3)ccc2-c2[nH]c(=O)c(OC(=O)O)c(O)c21
InChIInChI=1S/C21H25N3O6/c1-11-10-29-15-8-12(24-7-6-13(9-24)23(2)3)4-5-14(15)17-16(11)18(25)19(20(26)22-17)30-21(27)28/h4-5,8,11,13H,6-7,9-10H2,1-3H3,(H,27,28)(H2,22,25,26)
InChIKeyCFZWMYSEMQMYTQ-UHFFFAOYSA-N
XLogP2.44
TPSA115.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [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 with MolForge

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Related Compounds

[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
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-[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-(dibenzylamino)-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 71282249
9-[(1S,5R)-6-(dibenzylamino)-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;hydrochloride
CID 71282273
2,7-bis[3-(dimethylamino)pyrrolidin-1-yl]fluoren-9-one;dihydrochloride
CID 67164499
2-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 113419808
(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
6-[5-[3-(dimethylamino)pyrrolidin-1-yl]-2-pyridinyl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 71285211
6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1,2-benzothiazole-3-carboxylic acid
CID 66702570
(4-hydroxy-2-oxo-9-pyrrolidin-1-yl-1,5,6,7-tetrahydropyrido[3,2-d][1]benzazepin-3-yl) hydrogen carbonate
CID 126685980
[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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1COc2cc(N3CCC(N(C)C)C3)ccc2-c2[nH]c(=O)c(OC(=O)O)c(O)c21.
What is the InChIKey of [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?
The InChIKey is CFZWMYSEMQMYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6/c1-11-10-29-15-8-12(24-7-6-13(9-24)23(2)3)4-5-14(15)17-16(11)18(25)19(20(26)22-17)30-21(27)28/h4-5,8,11,13H,6-7,9-10H2,1-3H3,(H,27,28)(H2,22,25,26).
What are the key properties of [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?
[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 has a molecular weight of 415.45 g/mol, XLogP of 2.44, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 126686064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).