4-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione

C24H29N4O2+ — CID 8821664

IUPAC4-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione
SMILESC[C@H]1CCCC[NH+]1CCC/N=C/C1C(=O)N(c2ccccn2)C(=O)c2ccccc21
InChIInChI=1S/C24H28N4O2/c1-18-9-5-7-15-27(18)16-8-13-25-17-21-19-10-2-3-11-20(19)23(29)28(24(21)30)22-12-4-6-14-26-22/h2-4,6,10-12,14,17-18,21H,5,7-9,13,15-16H2,1H3/p+1/b25-17+/t18-,21?/m0/s1
InChIKeyFETVDBOXRCQZCT-RPLNXATPSA-O
MW405.52 g/mol
LogP2.27
Rot. Bonds6

About 4-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione

4-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione (PubChem CID 8821664) has the molecular formula C24H29N4O2+ and a molecular weight of 405.52 g/mol. Its IUPAC name is 4-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name4-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione
PubChem CID8821664
Molecular FormulaC24H29N4O2+
Molecular Weight405.52 g/mol
Exact Mass405.23
IUPAC Name4-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione
SMILESC[C@H]1CCCC[NH+]1CCC/N=C/C1C(=O)N(c2ccccn2)C(=O)c2ccccc21
InChIInChI=1S/C24H28N4O2/c1-18-9-5-7-15-27(18)16-8-13-25-17-21-19-10-2-3-11-20(19)23(29)28(24(21)30)22-12-4-6-14-26-22/h2-4,6,10-12,14,17-18,21H,5,7-9,13,15-16H2,1H3/p+1/b25-17+/t18-,21?/m0/s1
InChIKeyFETVDBOXRCQZCT-RPLNXATPSA-O
XLogP2.27
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione 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

(4S)-4-[3-[[(2R)-oxolan-2-yl]methoxy]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione
CID 8821871
methyl 6-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]hexanoate
CID 9312398
(4S)-2-pyridin-2-yl-4-(2,2,2-trifluoroethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9312556
methyl 2-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]acetate
CID 7410774
(4S)-4-[2-(4-chlorophenyl)ethyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione
CID 9312272
[4-[[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]methyl]phenyl]methyl-dimethylazanium
CID 8821820
2-pyridin-2-yl-4-[[(1S)-1-pyridin-4-ylethyl]iminomethyl]-4H-isoquinoline-1,3-dione
CID 9312367
1-[[(4S)-1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl]methylideneamino]cyclohexane-1-carbonitrile
CID 9312491
(4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione
CID 9311986
(4R)-2-(2-methoxyphenyl)-4-(3-morpholin-4-ium-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9125754
4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione
CID 7057842
2-(3-chloro-2-methylphenyl)-4-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-4H-isoquinoline-1,3-dione
CID 9125785

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione?
The IUPAC name of 4-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione (CID 8821664) is 4-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 4-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione?
The canonical SMILES for 4-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione is C[C@H]1CCCC[NH+]1CCC/N=C/C1C(=O)N(c2ccccn2)C(=O)c2ccccc21.
What is the InChIKey of 4-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione?
The InChIKey is FETVDBOXRCQZCT-RPLNXATPSA-O. The full InChI is InChI=1S/C24H28N4O2/c1-18-9-5-7-15-27(18)16-8-13-25-17-21-19-10-2-3-11-20(19)23(29)28(24(21)30)22-12-4-6-14-26-22/h2-4,6,10-12,14,17-18,21H,5,7-9,13,15-16H2,1H3/p+1/b25-17+/t18-,21?/m0/s1.
What are the key properties of 4-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione?
4-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione has a molecular weight of 405.52 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 8821664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).