3-[(1R,3S)-3-[4-[2-(aminomethyl)-3-pyridinyl]piperazin-1-yl]cyclopentyl]-8-fluoro-2H-isoquinolin-1-one

C24H28FN5O — CID 176964610

IUPAC3-[(1R,3S)-3-[4-[2-(aminomethyl)-3-pyridinyl]piperazin-1-yl]cyclopentyl]-8-fluoro-2H-isoquinolin-1-one
SMILESNCc1ncccc1N1CCN([C@H]2CC[C@@H](c3cc4cccc(F)c4c(=O)[nH]3)C2)CC1
InChIInChI=1S/C24H28FN5O/c25-19-4-1-3-17-14-20(28-24(31)23(17)19)16-6-7-18(13-16)29-9-11-30(12-10-29)22-5-2-8-27-21(22)15-26/h1-5,8,14,16,18H,6-7,9-13,15,26H2,(H,28,31)/t16-,18+/m1/s1
InChIKeyRSKACBHCYKIMPZ-AEFFLSMTSA-N
MW421.52 g/mol
LogP2.98
Rot. Bonds4

About 3-[(1R,3S)-3-[4-[2-(aminomethyl)-3-pyridinyl]piperazin-1-yl]cyclopentyl]-8-fluoro-2H-isoquinolin-1-one

3-[(1R,3S)-3-[4-[2-(aminomethyl)-3-pyridinyl]piperazin-1-yl]cyclopentyl]-8-fluoro-2H-isoquinolin-1-one (PubChem CID 176964610) has the molecular formula C24H28FN5O and a molecular weight of 421.52 g/mol. Its IUPAC name is 3-[(1R,3S)-3-[4-[2-(aminomethyl)-3-pyridinyl]piperazin-1-yl]cyclopentyl]-8-fluoro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[(1R,3S)-3-[4-[2-(aminomethyl)-3-pyridinyl]piperazin-1-yl]cyclopentyl]-8-fluoro-2H-isoquinolin-1-one
PubChem CID176964610
Molecular FormulaC24H28FN5O
Molecular Weight421.52 g/mol
Exact Mass421.23
IUPAC Name3-[(1R,3S)-3-[4-[2-(aminomethyl)-3-pyridinyl]piperazin-1-yl]cyclopentyl]-8-fluoro-2H-isoquinolin-1-one
SMILESNCc1ncccc1N1CCN([C@H]2CC[C@@H](c3cc4cccc(F)c4c(=O)[nH]3)C2)CC1
InChIInChI=1S/C24H28FN5O/c25-19-4-1-3-17-14-20(28-24(31)23(17)19)16-6-7-18(13-16)29-9-11-30(12-10-29)22-5-2-8-27-21(22)15-26/h1-5,8,14,16,18H,6-7,9-13,15,26H2,(H,28,31)/t16-,18+/m1/s1
InChIKeyRSKACBHCYKIMPZ-AEFFLSMTSA-N
XLogP2.98
TPSA78.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(1R,3S)-3-[4-[2-(aminomethyl)-3-pyridinyl]piperazin-1-yl]cyclopentyl]-8-fluoro-2H-isoquinolin-1-one 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

8-fluoro-3-[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]cyclopentyl]-2H-isoquinolin-1-one
CID 176964421
5-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide
CID 176964668
6-fluoro-5-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 176964503
6-fluoro-5-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-(trihydroxymethyl)pyridine-2-carboxamide
CID 176964568
5-[4-[(1S,3R)-3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]-N-methyl-1,3-thiazole-2-carboxamide
CID 176964447
8-fluoro-3-[3-[4-[(Z)-4-methylidenehex-2-enyl]piperazin-1-yl]cyclopentyl]-2H-isoquinolin-1-one
CID 176964616
8-fluoro-3-[(1R,3R)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]cyclopentyl]-2H-isoquinolin-1-one
CID 176964526
3-fluoro-4-[4-[3-(8-fluoro-1-oxo-2H-isoquinolin-3-yl)pyrrolidin-1-yl]piperidin-1-yl]benzonitrile
CID 169148813
5-[4-[3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]pyridine-2-carboxamide
CID 176964834
5-[4-[3-(5-chloro-6-oxo-1H-pyridin-2-yl)cyclopentyl]piperazin-1-yl]-6-fluoropyridine-2-carboxamide
CID 176560622
3-ethyl-6-[(1R,3S)-3-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]cyclopentyl]-1H-pyridin-2-one
CID 176560435
6-[4-[(1R,3R)-3-(7-fluoro-1-oxo-2H-isoquinolin-3-yl)cyclopentyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 176964831

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3S)-3-[4-[2-(aminomethyl)-3-pyridinyl]piperazin-1-yl]cyclopentyl]-8-fluoro-2H-isoquinolin-1-one?
The IUPAC name of 3-[(1R,3S)-3-[4-[2-(aminomethyl)-3-pyridinyl]piperazin-1-yl]cyclopentyl]-8-fluoro-2H-isoquinolin-1-one (CID 176964610) is 3-[(1R,3S)-3-[4-[2-(aminomethyl)-3-pyridinyl]piperazin-1-yl]cyclopentyl]-8-fluoro-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[(1R,3S)-3-[4-[2-(aminomethyl)-3-pyridinyl]piperazin-1-yl]cyclopentyl]-8-fluoro-2H-isoquinolin-1-one?
The canonical SMILES for 3-[(1R,3S)-3-[4-[2-(aminomethyl)-3-pyridinyl]piperazin-1-yl]cyclopentyl]-8-fluoro-2H-isoquinolin-1-one is NCc1ncccc1N1CCN([C@H]2CC[C@@H](c3cc4cccc(F)c4c(=O)[nH]3)C2)CC1.
What is the InChIKey of 3-[(1R,3S)-3-[4-[2-(aminomethyl)-3-pyridinyl]piperazin-1-yl]cyclopentyl]-8-fluoro-2H-isoquinolin-1-one?
The InChIKey is RSKACBHCYKIMPZ-AEFFLSMTSA-N. The full InChI is InChI=1S/C24H28FN5O/c25-19-4-1-3-17-14-20(28-24(31)23(17)19)16-6-7-18(13-16)29-9-11-30(12-10-29)22-5-2-8-27-21(22)15-26/h1-5,8,14,16,18H,6-7,9-13,15,26H2,(H,28,31)/t16-,18+/m1/s1.
What are the key properties of 3-[(1R,3S)-3-[4-[2-(aminomethyl)-3-pyridinyl]piperazin-1-yl]cyclopentyl]-8-fluoro-2H-isoquinolin-1-one?
3-[(1R,3S)-3-[4-[2-(aminomethyl)-3-pyridinyl]piperazin-1-yl]cyclopentyl]-8-fluoro-2H-isoquinolin-1-one has a molecular weight of 421.52 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3S)-3-[4-[2-(aminomethyl)-3-pyridinyl]piperazin-1-yl]cyclopentyl]-8-fluoro-2H-isoquinolin-1-one is sourced from PubChem (CID 176964610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).