N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(1H-indol-3-yl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide

C22H28N8O3 — CID 22179384

IUPACN-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(1H-indol-3-yl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)N1CCC(NC(=O)Cn2c(C)cnc(NCCc3c[nH]c4ccccc34)c2=O)CO1
InChIInChI=1S/C22H28N8O3/c1-14-10-27-20(25-8-6-15-11-26-18-5-3-2-4-17(15)18)21(32)29(14)12-19(31)28-16-7-9-30(22(23)24)33-13-16/h2-5,10-11,16,26H,6-9,12-13H2,1H3,(H3,23,24)(H,25,27)(H,28,31)
InChIKeyDHNKMIMBWAKLCX-UHFFFAOYSA-N
MW452.52 g/mol
LogP0.70
Rot. Bonds7

About N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(1H-indol-3-yl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide

N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(1H-indol-3-yl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide (PubChem CID 22179384) has the molecular formula C22H28N8O3 and a molecular weight of 452.52 g/mol. Its IUPAC name is N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(1H-indol-3-yl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(1H-indol-3-yl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide
PubChem CID22179384
Molecular FormulaC22H28N8O3
Molecular Weight452.52 g/mol
Exact Mass452.23
IUPAC NameN-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(1H-indol-3-yl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)N1CCC(NC(=O)Cn2c(C)cnc(NCCc3c[nH]c4ccccc34)c2=O)CO1
InChIInChI=1S/C22H28N8O3/c1-14-10-27-20(25-8-6-15-11-26-18-5-3-2-4-17(15)18)21(32)29(14)12-19(31)28-16-7-9-30(22(23)24)33-13-16/h2-5,10-11,16,26H,6-9,12-13H2,1H3,(H3,23,24)(H,25,27)(H,28,31)
InChIKeyDHNKMIMBWAKLCX-UHFFFAOYSA-N
XLogP0.70
TPSA154.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 50.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-carbamimidoyloxazinan-5-yl)-2-[6-methyl-3-[2-(2-methylphenyl)ethylamino]-2-oxopyrazin-1-yl]acetamide
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2-(1H-indol-3-yl)-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)acetamide
CID 91910721
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CID 51165109
N-cyclooctyl-2-[2-(1H-indol-3-yl)ethylamino]acetamide
CID 50955220
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CID 56854212
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CID 59085729
N-cyclopentyl-6-[2-(1H-indol-3-yl)ethylamino]-2-methylpyrimidine-4-carboxamide
CID 109363292
N'-cyclopentyl-N-[2-(1H-indol-3-yl)ethyl]propanediamide
CID 108942165
1-cyclopropyl-3-[5-[2-(1H-indol-3-yl)ethylamino]-2-pyridinyl]urea
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Frequently Asked Questions

What is the IUPAC name of N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(1H-indol-3-yl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide?
The IUPAC name of N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(1H-indol-3-yl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide (CID 22179384) is N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(1H-indol-3-yl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide.
What is the SMILES notation for N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(1H-indol-3-yl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide?
The canonical SMILES for N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(1H-indol-3-yl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide is [H]/N=C(\N)N1CCC(NC(=O)Cn2c(C)cnc(NCCc3c[nH]c4ccccc34)c2=O)CO1.
What is the InChIKey of N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(1H-indol-3-yl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide?
The InChIKey is DHNKMIMBWAKLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O3/c1-14-10-27-20(25-8-6-15-11-26-18-5-3-2-4-17(15)18)21(32)29(14)12-19(31)28-16-7-9-30(22(23)24)33-13-16/h2-5,10-11,16,26H,6-9,12-13H2,1H3,(H3,23,24)(H,25,27)(H,28,31).
What are the key properties of N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(1H-indol-3-yl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide?
N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(1H-indol-3-yl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide has a molecular weight of 452.52 g/mol, XLogP of 0.70, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamimidoyloxazinan-5-yl)-2-[3-[2-(1H-indol-3-yl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide is sourced from PubChem (CID 22179384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).