[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]-methylcarbamic acid

C20H23N5O4 — CID 172844132

IUPAC[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]-methylcarbamic acid
SMILESCN(C(=O)O)C1CCN(c2cccc3c(N4CCC(=O)NC4=O)cncc23)CC1
InChIInChI=1S/C20H23N5O4/c1-23(20(28)29)13-5-8-24(9-6-13)16-4-2-3-14-15(16)11-21-12-17(14)25-10-7-18(26)22-19(25)27/h2-4,11-13H,5-10H2,1H3,(H,28,29)(H,22,26,27)
InChIKeyXENOURWKNBXQQY-UHFFFAOYSA-N
MW397.44 g/mol
LogP2.26
Rot. Bonds3

About [1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]-methylcarbamic acid

[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]-methylcarbamic acid (PubChem CID 172844132) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is [1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]-methylcarbamic acid
PubChem CID172844132
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]-methylcarbamic acid
SMILESCN(C(=O)O)C1CCN(c2cccc3c(N4CCC(=O)NC4=O)cncc23)CC1
InChIInChI=1S/C20H23N5O4/c1-23(20(28)29)13-5-8-24(9-6-13)16-4-2-3-14-15(16)11-21-12-17(14)25-10-7-18(26)22-19(25)27/h2-4,11-13H,5-10H2,1H3,(H,28,29)(H,22,26,27)
InChIKeyXENOURWKNBXQQY-UHFFFAOYSA-N
XLogP2.26
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]-methylcarbamic acid with MolForge

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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-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazine-1-carboxylate;ethane
CID 170749712
ethane;1-(8-propylisoquinolin-4-yl)-1,3-diazinane-2,4-dione
CID 163252856
[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-3-yl]methanesulfonic acid
CID 170640148
1-(2-hydroxyphenyl)-1,3-diazinane-2,4-dione
CID 15060157
1-(8-methoxy-7-propan-2-ylisoquinolin-4-yl)-1,3-diazinane-2,4-dione
CID 164567682
1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidine-4-carbaldehyde
CID 172630164
1-(1-ethylisoquinolin-5-yl)-1,3-diazinane-2,4-dione
CID 176559772
2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperazin-1-yl]methyl]cyclohexyl]-N-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide
CID 172504569
1-(4-methylazecin-3-yl)-1,3-diazinane-2,4-dione;propane
CID 156858667
1-(1-methylindol-4-yl)-1,3-diazinane-2,4-dione
CID 168870529
1-[5-(2,4-dioxo-1,3-diazinan-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 170163995

Frequently Asked Questions

What is the IUPAC name of [1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]-methylcarbamic acid?
The IUPAC name of [1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]-methylcarbamic acid (CID 172844132) is [1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]-methylcarbamic acid.
What is the SMILES notation for [1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]-methylcarbamic acid?
The canonical SMILES for [1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]-methylcarbamic acid is CN(C(=O)O)C1CCN(c2cccc3c(N4CCC(=O)NC4=O)cncc23)CC1.
What is the InChIKey of [1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]-methylcarbamic acid?
The InChIKey is XENOURWKNBXQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-23(20(28)29)13-5-8-24(9-6-13)16-4-2-3-14-15(16)11-21-12-17(14)25-10-7-18(26)22-19(25)27/h2-4,11-13H,5-10H2,1H3,(H,28,29)(H,22,26,27).
What are the key properties of [1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]-methylcarbamic acid?
[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]-methylcarbamic acid has a molecular weight of 397.44 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]-methylcarbamic acid is sourced from PubChem (CID 172844132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).