N-(4-methyl-5-oxochromeno[4,3-b]pyridin-2-yl)-1,3-benzodioxole-5-carboxamide

C21H14N2O5 — CID 4199714

IUPACN-(4-methyl-5-oxochromeno[4,3-b]pyridin-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(NC(=O)c2ccc3c(c2)OCO3)nc2c1c(=O)oc1ccccc12
InChIInChI=1S/C21H14N2O5/c1-11-8-17(23-20(24)12-6-7-15-16(9-12)27-10-26-15)22-19-13-4-2-3-5-14(13)28-21(25)18(11)19/h2-9H,10H2,1H3,(H,22,23,24)
InChIKeyISZHOPWJWFTXGY-UHFFFAOYSA-N
MW374.35 g/mol
LogP3.63
Rot. Bonds2

About N-(4-methyl-5-oxochromeno[4,3-b]pyridin-2-yl)-1,3-benzodioxole-5-carboxamide

N-(4-methyl-5-oxochromeno[4,3-b]pyridin-2-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 4199714) has the molecular formula C21H14N2O5 and a molecular weight of 374.35 g/mol. Its IUPAC name is N-(4-methyl-5-oxochromeno[4,3-b]pyridin-2-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-5-oxochromeno[4,3-b]pyridin-2-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID4199714
Molecular FormulaC21H14N2O5
Molecular Weight374.35 g/mol
Exact Mass374.09
IUPAC NameN-(4-methyl-5-oxochromeno[4,3-b]pyridin-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(NC(=O)c2ccc3c(c2)OCO3)nc2c1c(=O)oc1ccccc12
InChIInChI=1S/C21H14N2O5/c1-11-8-17(23-20(24)12-6-7-15-16(9-12)27-10-26-15)22-19-13-4-2-3-5-14(13)28-21(25)18(11)19/h2-9H,10H2,1H3,(H,22,23,24)
InChIKeyISZHOPWJWFTXGY-UHFFFAOYSA-N
XLogP3.63
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-5-oxochromeno[4,3-b]pyridin-2-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(4-methyl-5-oxochromeno[4,3-b]pyridin-2-yl)-1,3-benzodioxole-5-carboxamide (CID 4199714) is N-(4-methyl-5-oxochromeno[4,3-b]pyridin-2-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(4-methyl-5-oxochromeno[4,3-b]pyridin-2-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(4-methyl-5-oxochromeno[4,3-b]pyridin-2-yl)-1,3-benzodioxole-5-carboxamide is Cc1cc(NC(=O)c2ccc3c(c2)OCO3)nc2c1c(=O)oc1ccccc12.
What is the InChIKey of N-(4-methyl-5-oxochromeno[4,3-b]pyridin-2-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is ISZHOPWJWFTXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O5/c1-11-8-17(23-20(24)12-6-7-15-16(9-12)27-10-26-15)22-19-13-4-2-3-5-14(13)28-21(25)18(11)19/h2-9H,10H2,1H3,(H,22,23,24).
What are the key properties of N-(4-methyl-5-oxochromeno[4,3-b]pyridin-2-yl)-1,3-benzodioxole-5-carboxamide?
N-(4-methyl-5-oxochromeno[4,3-b]pyridin-2-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 374.35 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-5-oxochromeno[4,3-b]pyridin-2-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 4199714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).