(4S)-6,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-3,4-dihydropyrano[3,2-c]pyridine-2,5-dione

C17H14N2O7 — CID 125431641

IUPAC(4S)-6,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-3,4-dihydropyrano[3,2-c]pyridine-2,5-dione
SMILESCc1cc2c(c(=O)n1C)[C@H](c1cc3c(cc1[N+](=O)[O-])OCO3)CC(=O)O2
InChIInChI=1S/C17H14N2O7/c1-8-3-14-16(17(21)18(8)2)10(5-15(20)26-14)9-4-12-13(25-7-24-12)6-11(9)19(22)23/h3-4,6,10H,5,7H2,1-2H3/t10-/m0/s1
InChIKeyOBYLZKRDLOKVQO-JTQLQIEISA-N
MW358.31 g/mol
LogP1.77
Rot. Bonds2

About (4S)-6,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-3,4-dihydropyrano[3,2-c]pyridine-2,5-dione

(4S)-6,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-3,4-dihydropyrano[3,2-c]pyridine-2,5-dione (PubChem CID 125431641) has the molecular formula C17H14N2O7 and a molecular weight of 358.31 g/mol. Its IUPAC name is (4S)-6,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-3,4-dihydropyrano[3,2-c]pyridine-2,5-dione.

Molecular Properties

Compound Name(4S)-6,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-3,4-dihydropyrano[3,2-c]pyridine-2,5-dione
PubChem CID125431641
Molecular FormulaC17H14N2O7
Molecular Weight358.31 g/mol
Exact Mass358.08
IUPAC Name(4S)-6,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-3,4-dihydropyrano[3,2-c]pyridine-2,5-dione
SMILESCc1cc2c(c(=O)n1C)[C@H](c1cc3c(cc1[N+](=O)[O-])OCO3)CC(=O)O2
InChIInChI=1S/C17H14N2O7/c1-8-3-14-16(17(21)18(8)2)10(5-15(20)26-14)9-4-12-13(25-7-24-12)6-11(9)19(22)23/h3-4,6,10H,5,7H2,1-2H3/t10-/m0/s1
InChIKeyOBYLZKRDLOKVQO-JTQLQIEISA-N
XLogP1.77
TPSA109.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S)-6,7-dimethyl-4-(2,4,5-trimethoxyphenyl)-3,4-dihydropyrano[3,2-c]pyridine-2,5-dione
CID 125428594
(4S)-6,7-dimethyl-4-[5-(2-nitrophenyl)furan-2-yl]-3,4-dihydropyrano[3,2-c]pyridine-2,5-dione
CID 125433131
(4R)-4-(2-chloro-4-fluorophenyl)-6,7-dimethyl-3,4-dihydropyrano[3,2-c]pyridine-2,5-dione
CID 125432221
(4R)-4-(4-methoxynaphthalen-1-yl)-6,7-dimethyl-3,4-dihydropyrano[3,2-c]pyridine-2,5-dione
CID 125433547
(4S)-6,7-dimethyl-4-(6-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydropyrano[3,2-c]pyridine-2,5-dione
CID 125429718
(4S)-6,7-dimethyl-4-(2-oxo-1H-benzo[g]quinolin-3-yl)-3,4-dihydropyrano[3,2-c]pyridine-2,5-dione
CID 125431387
(4S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethyl-3,4-dihydropyrano[3,2-c]pyridine-2,5-dione
CID 125428479
(4S)-4-(7-methoxy-2-oxo-1H-quinolin-3-yl)-6,7-dimethyl-3,4-dihydropyrano[3,2-c]pyridine-2,5-dione
CID 125430529
(4R)-4-(4-hydroxy-3-methoxyphenyl)-6,7-dimethyl-3,4-dihydropyrano[3,2-c]pyridine-2,5-dione
CID 125428741
4-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]-6,7-dimethyl-3,4-dihydropyrano[3,2-c]pyridine-2,5-dione
CID 128962758
(4R)-6,7-dimethyl-4-[4-(2-methylprop-2-enoxy)phenyl]-3,4-dihydropyrano[3,2-c]pyridine-2,5-dione
CID 125433350
4-[5-[(4S)-6,7-dimethyl-2,5-dioxo-3,4-dihydropyrano[3,2-c]pyridin-4-yl]furan-2-yl]benzoic acid
CID 125428285

Frequently Asked Questions

What is the IUPAC name of (4S)-6,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-3,4-dihydropyrano[3,2-c]pyridine-2,5-dione?
The IUPAC name of (4S)-6,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-3,4-dihydropyrano[3,2-c]pyridine-2,5-dione (CID 125431641) is (4S)-6,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-3,4-dihydropyrano[3,2-c]pyridine-2,5-dione.
What is the SMILES notation for (4S)-6,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-3,4-dihydropyrano[3,2-c]pyridine-2,5-dione?
The canonical SMILES for (4S)-6,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-3,4-dihydropyrano[3,2-c]pyridine-2,5-dione is Cc1cc2c(c(=O)n1C)[C@H](c1cc3c(cc1[N+](=O)[O-])OCO3)CC(=O)O2.
What is the InChIKey of (4S)-6,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-3,4-dihydropyrano[3,2-c]pyridine-2,5-dione?
The InChIKey is OBYLZKRDLOKVQO-JTQLQIEISA-N. The full InChI is InChI=1S/C17H14N2O7/c1-8-3-14-16(17(21)18(8)2)10(5-15(20)26-14)9-4-12-13(25-7-24-12)6-11(9)19(22)23/h3-4,6,10H,5,7H2,1-2H3/t10-/m0/s1.
What are the key properties of (4S)-6,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-3,4-dihydropyrano[3,2-c]pyridine-2,5-dione?
(4S)-6,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-3,4-dihydropyrano[3,2-c]pyridine-2,5-dione has a molecular weight of 358.31 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6,7-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-3,4-dihydropyrano[3,2-c]pyridine-2,5-dione is sourced from PubChem (CID 125431641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).