N-[3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-oxopyrano[2,3-c]pyridin-6-yl]amino]oxan-4-yl]formamide

C22H21Cl2N3O6 — CID 167095650

IUPACN-[3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-oxopyrano[2,3-c]pyridin-6-yl]amino]oxan-4-yl]formamide
SMILESCOc1cc(OC)c(Cl)c(-c2cc(=O)c3cc(NC4COCCC4NC=O)ncc3o2)c1Cl
InChIInChI=1S/C22H21Cl2N3O6/c1-30-16-7-17(31-2)22(24)20(21(16)23)15-6-14(29)11-5-19(25-8-18(11)33-15)27-13-9-32-4-3-12(13)26-10-28/h5-8,10,12-13H,3-4,9H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyCBLHOOJYHUMGCJ-UHFFFAOYSA-N
MW494.33 g/mol
LogP3.49
Rot. Bonds7

About N-[3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-oxopyrano[2,3-c]pyridin-6-yl]amino]oxan-4-yl]formamide

N-[3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-oxopyrano[2,3-c]pyridin-6-yl]amino]oxan-4-yl]formamide (PubChem CID 167095650) has the molecular formula C22H21Cl2N3O6 and a molecular weight of 494.33 g/mol. Its IUPAC name is N-[3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-oxopyrano[2,3-c]pyridin-6-yl]amino]oxan-4-yl]formamide.

Molecular Properties

Compound NameN-[3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-oxopyrano[2,3-c]pyridin-6-yl]amino]oxan-4-yl]formamide
PubChem CID167095650
Molecular FormulaC22H21Cl2N3O6
Molecular Weight494.33 g/mol
Exact Mass493.08
IUPAC NameN-[3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-oxopyrano[2,3-c]pyridin-6-yl]amino]oxan-4-yl]formamide
SMILESCOc1cc(OC)c(Cl)c(-c2cc(=O)c3cc(NC4COCCC4NC=O)ncc3o2)c1Cl
InChIInChI=1S/C22H21Cl2N3O6/c1-30-16-7-17(31-2)22(24)20(21(16)23)15-6-14(29)11-5-19(25-8-18(11)33-15)27-13-9-32-4-3-12(13)26-10-28/h5-8,10,12-13H,3-4,9H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyCBLHOOJYHUMGCJ-UHFFFAOYSA-N
XLogP3.49
TPSA111.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.33
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-oxopyrano[2,3-c]pyridin-6-yl]amino]oxan-4-yl]formamide?
The IUPAC name of N-[3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-oxopyrano[2,3-c]pyridin-6-yl]amino]oxan-4-yl]formamide (CID 167095650) is N-[3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-oxopyrano[2,3-c]pyridin-6-yl]amino]oxan-4-yl]formamide.
What is the SMILES notation for N-[3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-oxopyrano[2,3-c]pyridin-6-yl]amino]oxan-4-yl]formamide?
The canonical SMILES for N-[3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-oxopyrano[2,3-c]pyridin-6-yl]amino]oxan-4-yl]formamide is COc1cc(OC)c(Cl)c(-c2cc(=O)c3cc(NC4COCCC4NC=O)ncc3o2)c1Cl.
What is the InChIKey of N-[3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-oxopyrano[2,3-c]pyridin-6-yl]amino]oxan-4-yl]formamide?
The InChIKey is CBLHOOJYHUMGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O6/c1-30-16-7-17(31-2)22(24)20(21(16)23)15-6-14(29)11-5-19(25-8-18(11)33-15)27-13-9-32-4-3-12(13)26-10-28/h5-8,10,12-13H,3-4,9H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of N-[3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-oxopyrano[2,3-c]pyridin-6-yl]amino]oxan-4-yl]formamide?
N-[3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-oxopyrano[2,3-c]pyridin-6-yl]amino]oxan-4-yl]formamide has a molecular weight of 494.33 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-oxopyrano[2,3-c]pyridin-6-yl]amino]oxan-4-yl]formamide is sourced from PubChem (CID 167095650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).