3-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-N-ethyl-4-oxo-1-(2-phenylethyl)pyridine-3,5-dicarboxamide

C27H29N3O4 — CID 45188957

IUPAC3-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-N-ethyl-4-oxo-1-(2-phenylethyl)pyridine-3,5-dicarboxamide
SMILESCCNC(=O)c1cn(CCc2ccccc2)cc(C(=O)NCC2OCCc3ccccc32)c1=O
InChIInChI=1S/C27H29N3O4/c1-2-28-26(32)22-17-30(14-12-19-8-4-3-5-9-19)18-23(25(22)31)27(33)29-16-24-21-11-7-6-10-20(21)13-15-34-24/h3-11,17-18,24H,2,12-16H2,1H3,(H,28,32)(H,29,33)
InChIKeyYDWNYCCJSICJCO-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.88
Rot. Bonds8

About 3-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-N-ethyl-4-oxo-1-(2-phenylethyl)pyridine-3,5-dicarboxamide

3-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-N-ethyl-4-oxo-1-(2-phenylethyl)pyridine-3,5-dicarboxamide (PubChem CID 45188957) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 3-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-N-ethyl-4-oxo-1-(2-phenylethyl)pyridine-3,5-dicarboxamide.

Molecular Properties

Compound Name3-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-N-ethyl-4-oxo-1-(2-phenylethyl)pyridine-3,5-dicarboxamide
PubChem CID45188957
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name3-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-N-ethyl-4-oxo-1-(2-phenylethyl)pyridine-3,5-dicarboxamide
SMILESCCNC(=O)c1cn(CCc2ccccc2)cc(C(=O)NCC2OCCc3ccccc32)c1=O
InChIInChI=1S/C27H29N3O4/c1-2-28-26(32)22-17-30(14-12-19-8-4-3-5-9-19)18-23(25(22)31)27(33)29-16-24-21-11-7-6-10-20(21)13-15-34-24/h3-11,17-18,24H,2,12-16H2,1H3,(H,28,32)(H,29,33)
InChIKeyYDWNYCCJSICJCO-UHFFFAOYSA-N
XLogP2.88
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-N-ethyl-4-oxo-1-(2-phenylethyl)pyridine-3,5-dicarboxamide?
The IUPAC name of 3-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-N-ethyl-4-oxo-1-(2-phenylethyl)pyridine-3,5-dicarboxamide (CID 45188957) is 3-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-N-ethyl-4-oxo-1-(2-phenylethyl)pyridine-3,5-dicarboxamide.
What is the SMILES notation for 3-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-N-ethyl-4-oxo-1-(2-phenylethyl)pyridine-3,5-dicarboxamide?
The canonical SMILES for 3-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-N-ethyl-4-oxo-1-(2-phenylethyl)pyridine-3,5-dicarboxamide is CCNC(=O)c1cn(CCc2ccccc2)cc(C(=O)NCC2OCCc3ccccc32)c1=O.
What is the InChIKey of 3-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-N-ethyl-4-oxo-1-(2-phenylethyl)pyridine-3,5-dicarboxamide?
The InChIKey is YDWNYCCJSICJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-2-28-26(32)22-17-30(14-12-19-8-4-3-5-9-19)18-23(25(22)31)27(33)29-16-24-21-11-7-6-10-20(21)13-15-34-24/h3-11,17-18,24H,2,12-16H2,1H3,(H,28,32)(H,29,33).
What are the key properties of 3-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-N-ethyl-4-oxo-1-(2-phenylethyl)pyridine-3,5-dicarboxamide?
3-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-N-ethyl-4-oxo-1-(2-phenylethyl)pyridine-3,5-dicarboxamide has a molecular weight of 459.55 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-N-ethyl-4-oxo-1-(2-phenylethyl)pyridine-3,5-dicarboxamide is sourced from PubChem (CID 45188957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).