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

C19H22N4O5S — CID 170640148

IUPAC[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-3-yl]methanesulfonic acid
SMILESO=C1CCN(c2cncc3c(C4CCNCC4CS(=O)(=O)O)cccc23)C(=O)N1
InChIInChI=1S/C19H22N4O5S/c24-18-5-7-23(19(25)22-18)17-10-21-9-16-14(2-1-3-15(16)17)13-4-6-20-8-12(13)11-29(26,27)28/h1-3,9-10,12-13,20H,4-8,11H2,(H,22,24,25)(H,26,27,28)
InChIKeyRHVRCFNNOWHZSO-UHFFFAOYSA-N
MW418.48 g/mol
LogP1.26
Rot. Bonds4

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

[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-3-yl]methanesulfonic acid (PubChem CID 170640148) has the molecular formula C19H22N4O5S and a molecular weight of 418.48 g/mol. Its IUPAC name is [4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-3-yl]methanesulfonic acid.

Molecular Properties

Compound Name[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-3-yl]methanesulfonic acid
PubChem CID170640148
Molecular FormulaC19H22N4O5S
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC Name[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-3-yl]methanesulfonic acid
SMILESO=C1CCN(c2cncc3c(C4CCNCC4CS(=O)(=O)O)cccc23)C(=O)N1
InChIInChI=1S/C19H22N4O5S/c24-18-5-7-23(19(25)22-18)17-10-21-9-16-14(2-1-3-15(16)17)13-4-6-20-8-12(13)11-29(26,27)28/h1-3,9-10,12-13,20H,4-8,11H2,(H,22,24,25)(H,26,27,28)
InChIKeyRHVRCFNNOWHZSO-UHFFFAOYSA-N
XLogP1.26
TPSA128.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;1-(8-propylisoquinolin-4-yl)-1,3-diazinane-2,4-dione
CID 163252856
[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]-methylcarbamic acid
CID 172844132
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
5-(3-ethylpiperidin-4-yl)isoquinoline
CID 114510663
1-(8-methoxy-7-propan-2-ylisoquinolin-4-yl)-1,3-diazinane-2,4-dione
CID 164567682
1-(2-hydroxyphenyl)-1,3-diazinane-2,4-dione
CID 15060157
8-[3-(2-methylpropyl)piperidin-4-yl]isoquinoline
CID 138572820
1-[6-(3-hydroxypiperidin-4-yl)-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
CID 166471945
1-[4-(3-fluoropiperidin-4-yl)phenyl]-1,3-diazinane-2,4-dione
CID 170737585
1-(1,2-dimethyl-3-piperidin-4-ylindol-7-yl)-1,3-diazinane-2,4-dione
CID 178074037
N-[6-cyano-2-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-1-yl]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 164568208

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-3-yl]methanesulfonic acid?
The IUPAC name of [4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-3-yl]methanesulfonic acid (CID 170640148) is [4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-3-yl]methanesulfonic acid.
What is the SMILES notation for [4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-3-yl]methanesulfonic acid?
The canonical SMILES for [4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-3-yl]methanesulfonic acid is O=C1CCN(c2cncc3c(C4CCNCC4CS(=O)(=O)O)cccc23)C(=O)N1.
What is the InChIKey of [4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-3-yl]methanesulfonic acid?
The InChIKey is RHVRCFNNOWHZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5S/c24-18-5-7-23(19(25)22-18)17-10-21-9-16-14(2-1-3-15(16)17)13-4-6-20-8-12(13)11-29(26,27)28/h1-3,9-10,12-13,20H,4-8,11H2,(H,22,24,25)(H,26,27,28).
What are the key properties of [4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-3-yl]methanesulfonic acid?
[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-3-yl]methanesulfonic acid has a molecular weight of 418.48 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-3-yl]methanesulfonic acid is sourced from PubChem (CID 170640148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).