tert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazine-1-carboxylate;ethane

C28H45N5O4 — CID 170749712

IUPACtert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazine-1-carboxylate;ethane
SMILESCC.CC.CC.CC(C)(C)OC(=O)N1CCN(c2cccc3c(N4CCC(=O)NC4=O)cncc23)CC1
InChIInChI=1S/C22H27N5O4.3C2H6/c1-22(2,3)31-21(30)26-11-9-25(10-12-26)17-6-4-5-15-16(17)13-23-14-18(15)27-8-7-19(28)24-20(27)29;3*1-2/h4-6,13-14H,7-12H2,1-3H3,(H,24,28,29);3*1-2H3
InChIKeyLWFXAZPMTGGUSY-UHFFFAOYSA-N
MW515.70 g/mol
LogP5.82
Rot. Bonds2

About tert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazine-1-carboxylate;ethane

tert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazine-1-carboxylate;ethane (PubChem CID 170749712) has the molecular formula C28H45N5O4 and a molecular weight of 515.70 g/mol. Its IUPAC name is tert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazine-1-carboxylate;ethane
PubChem CID170749712
Molecular FormulaC28H45N5O4
Molecular Weight515.70 g/mol
Exact Mass515.35
IUPAC Nametert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazine-1-carboxylate;ethane
SMILESCC.CC.CC.CC(C)(C)OC(=O)N1CCN(c2cccc3c(N4CCC(=O)NC4=O)cncc23)CC1
InChIInChI=1S/C22H27N5O4.3C2H6/c1-22(2,3)31-21(30)26-11-9-25(10-12-26)17-6-4-5-15-16(17)13-23-14-18(15)27-8-7-19(28)24-20(27)29;3*1-2/h4-6,13-14H,7-12H2,1-3H3,(H,24,28,29);3*1-2H3
InChIKeyLWFXAZPMTGGUSY-UHFFFAOYSA-N
XLogP5.82
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.70
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazine-1-carboxylate;ethane with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazine-1-carboxylate;ethane
CID 170749639
tert-butyl 4-[5-(2,4-dioxo-1,3-diazinan-1-yl)naphthalen-2-yl]piperazine-1-carboxylate
CID 171572299
[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]-methylcarbamic acid
CID 172844132
tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylate
CID 167106508
tert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindol-7-yl]piperazine-1-carboxylate
CID 163231147
tert-butyl 4-[3-chloro-4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazine-1-carboxylate
CID 175959318
tert-butyl 4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidine-1-carboxylate
CID 178099092
ethane;1-(8-propylisoquinolin-4-yl)-1,3-diazinane-2,4-dione
CID 163252856
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazine-1-carboxylate
CID 170321259
tert-butyl 4-(4-methyl-3-pyridinyl)piperazine-1-carboxylate
CID 70570904
tert-butyl 4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)indazol-1-yl]piperidin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate
CID 169195490
tert-butyl 4-[8-methoxy-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]isoquinolin-7-yl]piperazine-1-carboxylate
CID 164567779

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazine-1-carboxylate;ethane (CID 170749712) is tert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazine-1-carboxylate;ethane is CC.CC.CC.CC(C)(C)OC(=O)N1CCN(c2cccc3c(N4CCC(=O)NC4=O)cncc23)CC1.
What is the InChIKey of tert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazine-1-carboxylate;ethane?
The InChIKey is LWFXAZPMTGGUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4.3C2H6/c1-22(2,3)31-21(30)26-11-9-25(10-12-26)17-6-4-5-15-16(17)13-23-14-18(15)27-8-7-19(28)24-20(27)29;3*1-2/h4-6,13-14H,7-12H2,1-3H3,(H,24,28,29);3*1-2H3.
What are the key properties of tert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazine-1-carboxylate;ethane?
tert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazine-1-carboxylate;ethane has a molecular weight of 515.70 g/mol, XLogP of 5.82, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazine-1-carboxylate;ethane is sourced from PubChem (CID 170749712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).