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

C23H28N6O4 — CID 142848699

IUPACacetylene;ethyl N-[5-amino-3-[4-(butylcarbamoyloxy)phenyl]-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate
SMILESC#C.CCCCNC(=O)Oc1ccc(C2=Nc3c(cc(NC(=O)OCC)nc3N)NC2)cc1
InChIInChI=1S/C21H26N6O4.C2H2/c1-3-5-10-23-20(28)31-14-8-6-13(7-9-14)16-12-24-15-11-17(27-21(29)30-4-2)26-19(22)18(15)25-16;1-2/h6-9,11,24H,3-5,10,12H2,1-2H3,(H,23,28)(H3,22,26,27,29);1-2H
InChIKeyPOGMHOYFUMWMHC-UHFFFAOYSA-N
MW452.52 g/mol
LogP3.92
Rot. Bonds7

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

acetylene;ethyl N-[5-amino-3-[4-(butylcarbamoyloxy)phenyl]-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate (PubChem CID 142848699) has the molecular formula C23H28N6O4 and a molecular weight of 452.52 g/mol. Its IUPAC name is acetylene;ethyl N-[5-amino-3-[4-(butylcarbamoyloxy)phenyl]-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate.

Molecular Properties

Compound Nameacetylene;ethyl N-[5-amino-3-[4-(butylcarbamoyloxy)phenyl]-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate
PubChem CID142848699
Molecular FormulaC23H28N6O4
Molecular Weight452.52 g/mol
Exact Mass452.22
IUPAC Nameacetylene;ethyl N-[5-amino-3-[4-(butylcarbamoyloxy)phenyl]-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate
SMILESC#C.CCCCNC(=O)Oc1ccc(C2=Nc3c(cc(NC(=O)OCC)nc3N)NC2)cc1
InChIInChI=1S/C21H26N6O4.C2H2/c1-3-5-10-23-20(28)31-14-8-6-13(7-9-14)16-12-24-15-11-17(27-21(29)30-4-2)26-19(22)18(15)25-16;1-2/h6-9,11,24H,3-5,10,12H2,1-2H3,(H,23,28)(H3,22,26,27,29);1-2H
InChIKeyPOGMHOYFUMWMHC-UHFFFAOYSA-N
XLogP3.92
TPSA139.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(butylcarbamoyloxy)phenyl]phenyl] N-butylcarbamate
CID 100978382
propyl N-[5-amino-3-(6-methylcyclohexa-1,3-dien-1-yl)-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate
CID 142848653
(4-aminophenyl) N-butylcarbamate
CID 126552960
[3,5-bis(butylcarbamoyloxy)phenyl] N-butylcarbamate
CID 139198999
[4-[[3,5-bis[[4-(butylcarbamoyloxy)phenyl]methyl]phenyl]methyl]phenyl] N-butylcarbamate
CID 101189990
ethyl N-(5-amino-3-butyl-2-methyl-3,4-dihydropyrido[3,4-b]pyrazin-7-yl)carbamate
CID 91261655
(4-ethoxyphenyl) N-[6-[(4-ethoxyphenoxy)carbonylamino]hexyl]carbamate
CID 67180754
(4-isothiocyanatophenyl) N-butylcarbamate
CID 21489009
2-fluoroethyl N-[(2S)-5-amino-2-methyl-3-phenyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate
CID 6711493
[4-[(3,5-dichloro-2-pyridinyl)oxy]phenyl] N-butylcarbamate
CID 23635766
quinolin-6-yl N-hexylcarbamate
CID 11587138
ethyl N-(5-amino-2,3-diphenyl-2,3-dihydro-1H-pyrido[3,4-b][1,4]oxazin-7-yl)carbamate
CID 69182791

Frequently Asked Questions

What is the IUPAC name of acetylene;ethyl N-[5-amino-3-[4-(butylcarbamoyloxy)phenyl]-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate?
The IUPAC name of acetylene;ethyl N-[5-amino-3-[4-(butylcarbamoyloxy)phenyl]-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate (CID 142848699) is acetylene;ethyl N-[5-amino-3-[4-(butylcarbamoyloxy)phenyl]-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate.
What is the SMILES notation for acetylene;ethyl N-[5-amino-3-[4-(butylcarbamoyloxy)phenyl]-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate?
The canonical SMILES for acetylene;ethyl N-[5-amino-3-[4-(butylcarbamoyloxy)phenyl]-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate is C#C.CCCCNC(=O)Oc1ccc(C2=Nc3c(cc(NC(=O)OCC)nc3N)NC2)cc1.
What is the InChIKey of acetylene;ethyl N-[5-amino-3-[4-(butylcarbamoyloxy)phenyl]-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate?
The InChIKey is POGMHOYFUMWMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4.C2H2/c1-3-5-10-23-20(28)31-14-8-6-13(7-9-14)16-12-24-15-11-17(27-21(29)30-4-2)26-19(22)18(15)25-16;1-2/h6-9,11,24H,3-5,10,12H2,1-2H3,(H,23,28)(H3,22,26,27,29);1-2H.
What are the key properties of acetylene;ethyl N-[5-amino-3-[4-(butylcarbamoyloxy)phenyl]-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate?
acetylene;ethyl N-[5-amino-3-[4-(butylcarbamoyloxy)phenyl]-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate has a molecular weight of 452.52 g/mol, XLogP of 3.92, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethyl N-[5-amino-3-[4-(butylcarbamoyloxy)phenyl]-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate is sourced from PubChem (CID 142848699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).