[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-oxo-2H-isoquinolin-5-yl]methylcarbamic acid

C23H26N4O3 — CID 144805886

IUPAC[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-oxo-2H-isoquinolin-5-yl]methylcarbamic acid
SMILESCN1CCN(Cc2ccc(-c3cc4c(CNC(=O)O)cccc4c(=O)[nH]3)cc2)CC1
InChIInChI=1S/C23H26N4O3/c1-26-9-11-27(12-10-26)15-16-5-7-17(8-6-16)21-13-20-18(14-24-23(29)30)3-2-4-19(20)22(28)25-21/h2-8,13,24H,9-12,14-15H2,1H3,(H,25,28)(H,29,30)
InChIKeyRENJRVXJOXDMLK-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.71
Rot. Bonds5

About [3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-oxo-2H-isoquinolin-5-yl]methylcarbamic acid

[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-oxo-2H-isoquinolin-5-yl]methylcarbamic acid (PubChem CID 144805886) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is [3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-oxo-2H-isoquinolin-5-yl]methylcarbamic acid.

Molecular Properties

Compound Name[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-oxo-2H-isoquinolin-5-yl]methylcarbamic acid
PubChem CID144805886
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-oxo-2H-isoquinolin-5-yl]methylcarbamic acid
SMILESCN1CCN(Cc2ccc(-c3cc4c(CNC(=O)O)cccc4c(=O)[nH]3)cc2)CC1
InChIInChI=1S/C23H26N4O3/c1-26-9-11-27(12-10-26)15-16-5-7-17(8-6-16)21-13-20-18(14-24-23(29)30)3-2-4-19(20)22(28)25-21/h2-8,13,24H,9-12,14-15H2,1H3,(H,25,28)(H,29,30)
InChIKeyRENJRVXJOXDMLK-UHFFFAOYSA-N
XLogP2.71
TPSA88.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-3-[4-(piperidin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one
CID 71736446
5-methyl-3-[4-(piperazin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one
CID 71737385
5-methyl-3-[4-(morpholin-4-ylmethyl)phenyl]-2H-isoquinolin-1-one
CID 71736279
4-[[4-(5-ethynyl-1-oxo-2H-isoquinolin-3-yl)phenyl]methyl]piperazine-1-carboxylic acid
CID 141379177
formic acid;5-methyl-3-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-2H-isoquinolin-1-one
CID 160650838
1-[(2-ethylphenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111636350
5-amino-2-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzamide
CID 120647867
3-methoxy-3-(8-methoxy-4-oxo-3H-quinazolin-2-yl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]prop-2-enamide
CID 177042308
2-(cyclopropylmethylamino)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]acetamide
CID 119901424
3-(4-fluorophenyl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]propanamide
CID 55841098
2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]acetic acid
CID 105345632
1-methyl-4-[[4-(3-methylphenyl)phenyl]methyl]piperazine
CID 70325548

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-oxo-2H-isoquinolin-5-yl]methylcarbamic acid?
The IUPAC name of [3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-oxo-2H-isoquinolin-5-yl]methylcarbamic acid (CID 144805886) is [3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-oxo-2H-isoquinolin-5-yl]methylcarbamic acid.
What is the SMILES notation for [3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-oxo-2H-isoquinolin-5-yl]methylcarbamic acid?
The canonical SMILES for [3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-oxo-2H-isoquinolin-5-yl]methylcarbamic acid is CN1CCN(Cc2ccc(-c3cc4c(CNC(=O)O)cccc4c(=O)[nH]3)cc2)CC1.
What is the InChIKey of [3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-oxo-2H-isoquinolin-5-yl]methylcarbamic acid?
The InChIKey is RENJRVXJOXDMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-26-9-11-27(12-10-26)15-16-5-7-17(8-6-16)21-13-20-18(14-24-23(29)30)3-2-4-19(20)22(28)25-21/h2-8,13,24H,9-12,14-15H2,1H3,(H,25,28)(H,29,30).
What are the key properties of [3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-oxo-2H-isoquinolin-5-yl]methylcarbamic acid?
[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-oxo-2H-isoquinolin-5-yl]methylcarbamic acid has a molecular weight of 406.49 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-oxo-2H-isoquinolin-5-yl]methylcarbamic acid is sourced from PubChem (CID 144805886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).