(3R)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanamide

C21H20N2O8 — CID 99990847

IUPAC(3R)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanamide
SMILESCOCc1cc(=O)c(O)c([C@H](CC(N)=O)c2cc3cc4c(cc3[nH]c2=O)OCCO4)o1
InChIInChI=1S/C21H20N2O8/c1-28-9-11-6-15(24)19(26)20(31-11)12(7-18(22)25)13-4-10-5-16-17(30-3-2-29-16)8-14(10)23-21(13)27/h4-6,8,12,26H,2-3,7,9H2,1H3,(H2,22,25)(H,23,27)/t12-/m1/s1
InChIKeyCHSLOBRHXWOWJY-GFCCVEGCSA-N
MW428.40 g/mol
LogP1.11
Rot. Bonds6

About (3R)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanamide

(3R)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanamide (PubChem CID 99990847) has the molecular formula C21H20N2O8 and a molecular weight of 428.40 g/mol. Its IUPAC name is (3R)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanamide.

Molecular Properties

Compound Name(3R)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanamide
PubChem CID99990847
Molecular FormulaC21H20N2O8
Molecular Weight428.40 g/mol
Exact Mass428.12
IUPAC Name(3R)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanamide
SMILESCOCc1cc(=O)c(O)c([C@H](CC(N)=O)c2cc3cc4c(cc3[nH]c2=O)OCCO4)o1
InChIInChI=1S/C21H20N2O8/c1-28-9-11-6-15(24)19(26)20(31-11)12(7-18(22)25)13-4-10-5-16-17(30-3-2-29-16)8-14(10)23-21(13)27/h4-6,8,12,26H,2-3,7,9H2,1H3,(H2,22,25)(H,23,27)/t12-/m1/s1
InChIKeyCHSLOBRHXWOWJY-GFCCVEGCSA-N
XLogP1.11
TPSA154.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3R)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanamide with MolForge

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Related Compounds

3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(7-methoxy-2-oxo-1H-quinolin-3-yl)propanamide
CID 91637940
methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoate
CID 97423920
3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanamide
CID 110206270
3-[1-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-morpholin-4-yl-3-oxopropyl]-1H-quinolin-2-one
CID 75491311
3-[(1R)-1-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-morpholin-4-yl-3-oxopropyl]-7-methoxy-1H-quinolin-2-one
CID 97489168
(3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanamide
CID 99993778
methyl 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoate
CID 91638048
(3S)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanamide
CID 99994131
(3R)-3-[3-hydroxy-4-oxo-6-(piperidin-1-ylmethyl)pyran-2-yl]-3-(2,4,5-trimethoxyphenyl)propanamide
CID 124875206
(3S)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(2-oxo-1H-quinolin-3-yl)propanamide
CID 125429209
methyl (3R)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate
CID 99994063
methyl (3S)-3-(2,4-dichlorophenyl)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]propanoate
CID 97266922

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanamide?
The IUPAC name of (3R)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanamide (CID 99990847) is (3R)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanamide.
What is the SMILES notation for (3R)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanamide?
The canonical SMILES for (3R)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanamide is COCc1cc(=O)c(O)c([C@H](CC(N)=O)c2cc3cc4c(cc3[nH]c2=O)OCCO4)o1.
What is the InChIKey of (3R)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanamide?
The InChIKey is CHSLOBRHXWOWJY-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H20N2O8/c1-28-9-11-6-15(24)19(26)20(31-11)12(7-18(22)25)13-4-10-5-16-17(30-3-2-29-16)8-14(10)23-21(13)27/h4-6,8,12,26H,2-3,7,9H2,1H3,(H2,22,25)(H,23,27)/t12-/m1/s1.
What are the key properties of (3R)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanamide?
(3R)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanamide has a molecular weight of 428.40 g/mol, XLogP of 1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanamide is sourced from PubChem (CID 99990847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).