6-(1H-indol-4-ylmethyl)-2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-ylidene]pyridine-2,4-dicarboxamide

C22H20N4O3 — CID 163909533

IUPAC6-(1H-indol-4-ylmethyl)-2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-ylidene]pyridine-2,4-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)/N=C2/[C@H]3COC[C@@H]23)cc(Cc2cccc3[nH]ccc23)n1
InChIInChI=1S/C22H20N4O3/c1-23-22(28)19-9-13(21(27)26-20-16-10-29-11-17(16)20)8-14(25-19)7-12-3-2-4-18-15(12)5-6-24-18/h2-6,8-9,16-17,24H,7,10-11H2,1H3,(H,23,28)/b26-20-/t16-,17+/m0/s1
InChIKeyQQWXSOBCOANACB-NIQCQZRNSA-N
MW388.43 g/mol
LogP2.37
Rot. Bonds4

About 6-(1H-indol-4-ylmethyl)-2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-ylidene]pyridine-2,4-dicarboxamide

6-(1H-indol-4-ylmethyl)-2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-ylidene]pyridine-2,4-dicarboxamide (PubChem CID 163909533) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 6-(1H-indol-4-ylmethyl)-2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-ylidene]pyridine-2,4-dicarboxamide.

Molecular Properties

Compound Name6-(1H-indol-4-ylmethyl)-2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-ylidene]pyridine-2,4-dicarboxamide
PubChem CID163909533
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name6-(1H-indol-4-ylmethyl)-2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-ylidene]pyridine-2,4-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)/N=C2/[C@H]3COC[C@@H]23)cc(Cc2cccc3[nH]ccc23)n1
InChIInChI=1S/C22H20N4O3/c1-23-22(28)19-9-13(21(27)26-20-16-10-29-11-17(16)20)8-14(25-19)7-12-3-2-4-18-15(12)5-6-24-18/h2-6,8-9,16-17,24H,7,10-11H2,1H3,(H,23,28)/b26-20-/t16-,17+/m0/s1
InChIKeyQQWXSOBCOANACB-NIQCQZRNSA-N
XLogP2.37
TPSA96.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-(1H-indol-4-ylmethyl)-2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-ylidene]pyridine-2,4-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(1H-indol-4-ylmethyl)-2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-ylidene]pyridine-2,4-dicarboxamide?
The IUPAC name of 6-(1H-indol-4-ylmethyl)-2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-ylidene]pyridine-2,4-dicarboxamide (CID 163909533) is 6-(1H-indol-4-ylmethyl)-2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-ylidene]pyridine-2,4-dicarboxamide.
What is the SMILES notation for 6-(1H-indol-4-ylmethyl)-2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-ylidene]pyridine-2,4-dicarboxamide?
The canonical SMILES for 6-(1H-indol-4-ylmethyl)-2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-ylidene]pyridine-2,4-dicarboxamide is CNC(=O)c1cc(C(=O)/N=C2/[C@H]3COC[C@@H]23)cc(Cc2cccc3[nH]ccc23)n1.
What is the InChIKey of 6-(1H-indol-4-ylmethyl)-2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-ylidene]pyridine-2,4-dicarboxamide?
The InChIKey is QQWXSOBCOANACB-NIQCQZRNSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-23-22(28)19-9-13(21(27)26-20-16-10-29-11-17(16)20)8-14(25-19)7-12-3-2-4-18-15(12)5-6-24-18/h2-6,8-9,16-17,24H,7,10-11H2,1H3,(H,23,28)/b26-20-/t16-,17+/m0/s1.
What are the key properties of 6-(1H-indol-4-ylmethyl)-2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-ylidene]pyridine-2,4-dicarboxamide?
6-(1H-indol-4-ylmethyl)-2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-ylidene]pyridine-2,4-dicarboxamide has a molecular weight of 388.43 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-indol-4-ylmethyl)-2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-ylidene]pyridine-2,4-dicarboxamide is sourced from PubChem (CID 163909533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).