ethyl N-[5-amino-3-[4-(butylcarbamoyloxy)phenyl]-2-methyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate

C22H28N6O4 — CID 10026259

IUPACethyl N-[5-amino-3-[4-(butylcarbamoyloxy)phenyl]-2-methyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate
SMILESCCCCNC(=O)Oc1ccc(C2=Nc3c(cc(NC(=O)OCC)nc3N)NC2C)cc1
InChIInChI=1S/C22H28N6O4/c1-4-6-11-24-21(29)32-15-9-7-14(8-10-15)18-13(3)25-16-12-17(27-22(30)31-5-2)26-20(23)19(16)28-18/h7-10,12-13,25H,4-6,11H2,1-3H3,(H,24,29)(H3,23,26,27,30)
InChIKeyCPBQWBSDBLQYIE-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.06
Rot. Bonds7

About ethyl N-[5-amino-3-[4-(butylcarbamoyloxy)phenyl]-2-methyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate

ethyl N-[5-amino-3-[4-(butylcarbamoyloxy)phenyl]-2-methyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate (PubChem CID 10026259) has the molecular formula C22H28N6O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is ethyl N-[5-amino-3-[4-(butylcarbamoyloxy)phenyl]-2-methyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[5-amino-3-[4-(butylcarbamoyloxy)phenyl]-2-methyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate
PubChem CID10026259
Molecular FormulaC22H28N6O4
Molecular Weight440.50 g/mol
Exact Mass440.22
IUPAC Nameethyl N-[5-amino-3-[4-(butylcarbamoyloxy)phenyl]-2-methyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate
SMILESCCCCNC(=O)Oc1ccc(C2=Nc3c(cc(NC(=O)OCC)nc3N)NC2C)cc1
InChIInChI=1S/C22H28N6O4/c1-4-6-11-24-21(29)32-15-9-7-14(8-10-15)18-13(3)25-16-12-17(27-22(30)31-5-2)26-20(23)19(16)28-18/h7-10,12-13,25H,4-6,11H2,1-3H3,(H,24,29)(H3,23,26,27,30)
InChIKeyCPBQWBSDBLQYIE-UHFFFAOYSA-N
XLogP4.06
TPSA139.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-amino-3-[4-(butylcarbamoyloxy)phenyl]-2-methyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate?
The IUPAC name of ethyl N-[5-amino-3-[4-(butylcarbamoyloxy)phenyl]-2-methyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate (CID 10026259) is ethyl N-[5-amino-3-[4-(butylcarbamoyloxy)phenyl]-2-methyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate.
What is the SMILES notation for ethyl N-[5-amino-3-[4-(butylcarbamoyloxy)phenyl]-2-methyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate?
The canonical SMILES for ethyl N-[5-amino-3-[4-(butylcarbamoyloxy)phenyl]-2-methyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate is CCCCNC(=O)Oc1ccc(C2=Nc3c(cc(NC(=O)OCC)nc3N)NC2C)cc1.
What is the InChIKey of ethyl N-[5-amino-3-[4-(butylcarbamoyloxy)phenyl]-2-methyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate?
The InChIKey is CPBQWBSDBLQYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4/c1-4-6-11-24-21(29)32-15-9-7-14(8-10-15)18-13(3)25-16-12-17(27-22(30)31-5-2)26-20(23)19(16)28-18/h7-10,12-13,25H,4-6,11H2,1-3H3,(H,24,29)(H3,23,26,27,30).
What are the key properties of ethyl N-[5-amino-3-[4-(butylcarbamoyloxy)phenyl]-2-methyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate?
ethyl N-[5-amino-3-[4-(butylcarbamoyloxy)phenyl]-2-methyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate has a molecular weight of 440.50 g/mol, XLogP of 4.06, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-amino-3-[4-(butylcarbamoyloxy)phenyl]-2-methyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate is sourced from PubChem (CID 10026259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).