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5-[2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]acetyl]-1-(1H-indol-4-ylmethyl)-N-methyl-2-oxopyridine-3-carboxamide;5-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]acetyl]-1-(1H-indol-4-ylmethyl)-N-methyl-2-oxopyridine-3-carboxamide

C44H46N6O8 — CID 161227412

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]acetyl]-1-(1H-indol-4-ylmethyl)-N-methyl-2-oxopyridine-3-carboxamide;5-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]acetyl]-1-(1H-indol-4-ylmethyl)-N-methyl-2-oxopyridine-3-carboxamide
SMILESCNC(=O)c1cc(C(=O)C[C@@H]2C[C@H]2CO)cn(Cc2cccc3[nH]ccc23)c1=O.CNC(=O)c1cc(C(=O)C[C@H]2C[C@@H]2CO)cn(Cc2cccc3[nH]ccc23)c1=O
InChIInChI=1S/2C22H23N3O4/c2*1-23-21(28)18-8-15(20(27)9-14-7-16(14)12-26)11-25(22(18)29)10-13-3-2-4-19-17(13)5-6-24-19/h2*2-6,8,11,14,16,24,26H,7,9-10,12H2,1H3,(H,23,28)/t2*14-,16-/m10/s1
InChIKeyUYHQXJHWZAMBHJ-JGNHMCFISA-N
MW786.89 g/mol
LogP3.88
Rot. Bonds14

About 5-[2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]acetyl]-1-(1H-indol-4-ylmethyl)-N-methyl-2-oxopyridine-3-carboxamide;5-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]acetyl]-1-(1H-indol-4-ylmethyl)-N-methyl-2-oxopyridine-3-carboxamide

5-[2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]acetyl]-1-(1H-indol-4-ylmethyl)-N-methyl-2-oxopyridine-3-carboxamide;5-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]acetyl]-1-(1H-indol-4-ylmethyl)-N-methyl-2-oxopyridine-3-carboxamide (PubChem CID 161227412) has the molecular formula C44H46N6O8 and a molecular weight of 786.89 g/mol. Its IUPAC name is 5-[2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]acetyl]-1-(1H-indol-4-ylmethyl)-N-methyl-2-oxopyridine-3-carboxamide;5-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]acetyl]-1-(1H-indol-4-ylmethyl)-N-methyl-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]acetyl]-1-(1H-indol-4-ylmethyl)-N-methyl-2-oxopyridine-3-carboxamide;5-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]acetyl]-1-(1H-indol-4-ylmethyl)-N-methyl-2-oxopyridine-3-carboxamide
PubChem CID161227412
Molecular FormulaC44H46N6O8
Molecular Weight786.89 g/mol
Exact Mass786.34
IUPAC Name5-[2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]acetyl]-1-(1H-indol-4-ylmethyl)-N-methyl-2-oxopyridine-3-carboxamide;5-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]acetyl]-1-(1H-indol-4-ylmethyl)-N-methyl-2-oxopyridine-3-carboxamide
SMILESCNC(=O)c1cc(C(=O)C[C@@H]2C[C@H]2CO)cn(Cc2cccc3[nH]ccc23)c1=O.CNC(=O)c1cc(C(=O)C[C@H]2C[C@@H]2CO)cn(Cc2cccc3[nH]ccc23)c1=O
InChIInChI=1S/2C22H23N3O4/c2*1-23-21(28)18-8-15(20(27)9-14-7-16(14)12-26)11-25(22(18)29)10-13-3-2-4-19-17(13)5-6-24-19/h2*2-6,8,11,14,16,24,26H,7,9-10,12H2,1H3,(H,23,28)/t2*14-,16-/m10/s1
InChIKeyUYHQXJHWZAMBHJ-JGNHMCFISA-N
XLogP3.88
TPSA208.38 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.89
LogP ≤ 53.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 5-[2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]acetyl]-1-(1H-indol-4-ylmethyl)-N-methyl-2-oxopyridine-3-carboxamide;5-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]acetyl]-1-(1H-indol-4-ylmethyl)-N-methyl-2-oxopyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]acetyl]-1-(1H-indol-4-ylmethyl)-N-methyl-2-oxopyridine-3-carboxamide;5-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]acetyl]-1-(1H-indol-4-ylmethyl)-N-methyl-2-oxopyridine-3-carboxamide?
The IUPAC name of 5-[2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]acetyl]-1-(1H-indol-4-ylmethyl)-N-methyl-2-oxopyridine-3-carboxamide;5-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]acetyl]-1-(1H-indol-4-ylmethyl)-N-methyl-2-oxopyridine-3-carboxamide (CID 161227412) is 5-[2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]acetyl]-1-(1H-indol-4-ylmethyl)-N-methyl-2-oxopyridine-3-carboxamide;5-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]acetyl]-1-(1H-indol-4-ylmethyl)-N-methyl-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 5-[2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]acetyl]-1-(1H-indol-4-ylmethyl)-N-methyl-2-oxopyridine-3-carboxamide;5-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]acetyl]-1-(1H-indol-4-ylmethyl)-N-methyl-2-oxopyridine-3-carboxamide?
The canonical SMILES for 5-[2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]acetyl]-1-(1H-indol-4-ylmethyl)-N-methyl-2-oxopyridine-3-carboxamide;5-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]acetyl]-1-(1H-indol-4-ylmethyl)-N-methyl-2-oxopyridine-3-carboxamide is CNC(=O)c1cc(C(=O)C[C@@H]2C[C@H]2CO)cn(Cc2cccc3[nH]ccc23)c1=O.CNC(=O)c1cc(C(=O)C[C@H]2C[C@@H]2CO)cn(Cc2cccc3[nH]ccc23)c1=O.
What is the InChIKey of 5-[2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]acetyl]-1-(1H-indol-4-ylmethyl)-N-methyl-2-oxopyridine-3-carboxamide;5-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]acetyl]-1-(1H-indol-4-ylmethyl)-N-methyl-2-oxopyridine-3-carboxamide?
The InChIKey is UYHQXJHWZAMBHJ-JGNHMCFISA-N. The full InChI is InChI=1S/2C22H23N3O4/c2*1-23-21(28)18-8-15(20(27)9-14-7-16(14)12-26)11-25(22(18)29)10-13-3-2-4-19-17(13)5-6-24-19/h2*2-6,8,11,14,16,24,26H,7,9-10,12H2,1H3,(H,23,28)/t2*14-,16-/m10/s1.
What are the key properties of 5-[2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]acetyl]-1-(1H-indol-4-ylmethyl)-N-methyl-2-oxopyridine-3-carboxamide;5-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]acetyl]-1-(1H-indol-4-ylmethyl)-N-methyl-2-oxopyridine-3-carboxamide?
5-[2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]acetyl]-1-(1H-indol-4-ylmethyl)-N-methyl-2-oxopyridine-3-carboxamide;5-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]acetyl]-1-(1H-indol-4-ylmethyl)-N-methyl-2-oxopyridine-3-carboxamide has a molecular weight of 786.89 g/mol, XLogP of 3.88, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]acetyl]-1-(1H-indol-4-ylmethyl)-N-methyl-2-oxopyridine-3-carboxamide;5-[2-[(1S,2R)-2-(hydroxymethyl)cyclopropyl]acetyl]-1-(1H-indol-4-ylmethyl)-N-methyl-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 161227412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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