(4S)-4-ethyl-4-hydroxy-7-[(2-methylquinolin-3-yl)methyl]-1H-pyrano[3,4-c]pyridine-3,8-dione

C21H20N2O4 — CID 54344840

IUPAC(4S)-4-ethyl-4-hydroxy-7-[(2-methylquinolin-3-yl)methyl]-1H-pyrano[3,4-c]pyridine-3,8-dione
SMILESCC[C@@]1(O)C(=O)OCc2c1ccn(Cc1cc3ccccc3nc1C)c2=O
InChIInChI=1S/C21H20N2O4/c1-3-21(26)17-8-9-23(19(24)16(17)12-27-20(21)25)11-15-10-14-6-4-5-7-18(14)22-13(15)2/h4-10,26H,3,11-12H2,1-2H3/t21-/m0/s1
InChIKeyUBOUYWQOPPLPHG-NRFANRHFSA-N
MW364.40 g/mol
LogP2.41
Rot. Bonds3

About (4S)-4-ethyl-4-hydroxy-7-[(2-methylquinolin-3-yl)methyl]-1H-pyrano[3,4-c]pyridine-3,8-dione

(4S)-4-ethyl-4-hydroxy-7-[(2-methylquinolin-3-yl)methyl]-1H-pyrano[3,4-c]pyridine-3,8-dione (PubChem CID 54344840) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is (4S)-4-ethyl-4-hydroxy-7-[(2-methylquinolin-3-yl)methyl]-1H-pyrano[3,4-c]pyridine-3,8-dione.

Molecular Properties

Compound Name(4S)-4-ethyl-4-hydroxy-7-[(2-methylquinolin-3-yl)methyl]-1H-pyrano[3,4-c]pyridine-3,8-dione
PubChem CID54344840
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name(4S)-4-ethyl-4-hydroxy-7-[(2-methylquinolin-3-yl)methyl]-1H-pyrano[3,4-c]pyridine-3,8-dione
SMILESCC[C@@]1(O)C(=O)OCc2c1ccn(Cc1cc3ccccc3nc1C)c2=O
InChIInChI=1S/C21H20N2O4/c1-3-21(26)17-8-9-23(19(24)16(17)12-27-20(21)25)11-15-10-14-6-4-5-7-18(14)22-13(15)2/h4-10,26H,3,11-12H2,1-2H3/t21-/m0/s1
InChIKeyUBOUYWQOPPLPHG-NRFANRHFSA-N
XLogP2.41
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S)-4-ethyl-4-hydroxy-7-[(2-methylquinolin-3-yl)methyl]-1H-pyrano[3,4-c]pyridine-3,8-dione with MolForge

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Related Compounds

(12S,19S)-19-ethyl-12,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 162984739
ethane;19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;sulfanol
CID 143616490
(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;propanoic acid
CID 67096558
(19S)-21-chloro-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 6711820
N-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-12-yl]-2-phenylacetamide
CID 53310085
(19S)-19-ethyl-19-hydroxy-12-(2-hydroxyethoxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 23631031
19-ethyl-19-hydroxy-12-(2-hydroxyethoxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 68555634
19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;2H-tetrazole
CID 174529130
15-ethyl-15-hydroxy-21-methyl-17-oxa-3,21-diazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19)-heptaene-16,20-dione
CID 10690008
methyl 2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-12-yl]acetate
CID 15489222
8-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-5-ethyl-5-hydroxy-1,4-dihydrooxepino[3,4-c]pyridine-3,9-dione
CID 10836945
21,22-dihydroporphyrin;19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 175020445

Frequently Asked Questions

What is the IUPAC name of (4S)-4-ethyl-4-hydroxy-7-[(2-methylquinolin-3-yl)methyl]-1H-pyrano[3,4-c]pyridine-3,8-dione?
The IUPAC name of (4S)-4-ethyl-4-hydroxy-7-[(2-methylquinolin-3-yl)methyl]-1H-pyrano[3,4-c]pyridine-3,8-dione (CID 54344840) is (4S)-4-ethyl-4-hydroxy-7-[(2-methylquinolin-3-yl)methyl]-1H-pyrano[3,4-c]pyridine-3,8-dione.
What is the SMILES notation for (4S)-4-ethyl-4-hydroxy-7-[(2-methylquinolin-3-yl)methyl]-1H-pyrano[3,4-c]pyridine-3,8-dione?
The canonical SMILES for (4S)-4-ethyl-4-hydroxy-7-[(2-methylquinolin-3-yl)methyl]-1H-pyrano[3,4-c]pyridine-3,8-dione is CC[C@@]1(O)C(=O)OCc2c1ccn(Cc1cc3ccccc3nc1C)c2=O.
What is the InChIKey of (4S)-4-ethyl-4-hydroxy-7-[(2-methylquinolin-3-yl)methyl]-1H-pyrano[3,4-c]pyridine-3,8-dione?
The InChIKey is UBOUYWQOPPLPHG-NRFANRHFSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-3-21(26)17-8-9-23(19(24)16(17)12-27-20(21)25)11-15-10-14-6-4-5-7-18(14)22-13(15)2/h4-10,26H,3,11-12H2,1-2H3/t21-/m0/s1.
What are the key properties of (4S)-4-ethyl-4-hydroxy-7-[(2-methylquinolin-3-yl)methyl]-1H-pyrano[3,4-c]pyridine-3,8-dione?
(4S)-4-ethyl-4-hydroxy-7-[(2-methylquinolin-3-yl)methyl]-1H-pyrano[3,4-c]pyridine-3,8-dione has a molecular weight of 364.40 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-ethyl-4-hydroxy-7-[(2-methylquinolin-3-yl)methyl]-1H-pyrano[3,4-c]pyridine-3,8-dione is sourced from PubChem (CID 54344840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).