2,3-dihydro-1H-isoindol-1-yl-(4-methylpiperazin-1-yl)methanone

C14H19N3O — CID 115104650

IUPAC2,3-dihydro-1H-isoindol-1-yl-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C2NCc3ccccc32)CC1
InChIInChI=1S/C14H19N3O/c1-16-6-8-17(9-7-16)14(18)13-12-5-3-2-4-11(12)10-15-13/h2-5,13,15H,6-10H2,1H3
InChIKeyDCXMSUNPKPQGPO-UHFFFAOYSA-N
MW245.33 g/mol
LogP0.60
Rot. Bonds1

About 2,3-dihydro-1H-isoindol-1-yl-(4-methylpiperazin-1-yl)methanone

2,3-dihydro-1H-isoindol-1-yl-(4-methylpiperazin-1-yl)methanone (PubChem CID 115104650) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 2,3-dihydro-1H-isoindol-1-yl-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name2,3-dihydro-1H-isoindol-1-yl-(4-methylpiperazin-1-yl)methanone
PubChem CID115104650
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name2,3-dihydro-1H-isoindol-1-yl-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C2NCc3ccccc32)CC1
InChIInChI=1S/C14H19N3O/c1-16-6-8-17(9-7-16)14(18)13-12-5-3-2-4-11(12)10-15-13/h2-5,13,15H,6-10H2,1H3
InChIKeyDCXMSUNPKPQGPO-UHFFFAOYSA-N
XLogP0.60
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 4911281
1-(2,3-dihydro-1H-isoindol-1-yl)-2-methylpropan-1-one
CID 166510836
[4-[(1R)-1-hydroxyethyl]piperidin-1-yl]-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]methanone
CID 99849919
(4-propylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 65260455
[4-(methoxymethyl)piperidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone
CID 63978237
1-(2,3-dihydro-1H-isoindol-1-yl)-2-phenylethanone
CID 90758928
(1,1-dioxo-1,4-thiazinan-4-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 65260608
piperidin-1-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 65260359
(4-methyl-1,4-diazepan-1-yl)-(9H-xanthen-9-yl)methanone
CID 17164721
3-methyl-1-(1,2,3,4-tetrahydroisoquinoline-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 63144521
2,3-dihydro-1H-indol-2-yl-(4-methyl-1,4-diazepan-1-yl)methanone
CID 76891866
2-(2,3-dihydro-1H-isoindol-1-yl)-1-pyrrolidin-1-ylethanone
CID 115104686

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-isoindol-1-yl-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of 2,3-dihydro-1H-isoindol-1-yl-(4-methylpiperazin-1-yl)methanone (CID 115104650) is 2,3-dihydro-1H-isoindol-1-yl-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for 2,3-dihydro-1H-isoindol-1-yl-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for 2,3-dihydro-1H-isoindol-1-yl-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)C2NCc3ccccc32)CC1.
What is the InChIKey of 2,3-dihydro-1H-isoindol-1-yl-(4-methylpiperazin-1-yl)methanone?
The InChIKey is DCXMSUNPKPQGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-16-6-8-17(9-7-16)14(18)13-12-5-3-2-4-11(12)10-15-13/h2-5,13,15H,6-10H2,1H3.
What are the key properties of 2,3-dihydro-1H-isoindol-1-yl-(4-methylpiperazin-1-yl)methanone?
2,3-dihydro-1H-isoindol-1-yl-(4-methylpiperazin-1-yl)methanone has a molecular weight of 245.33 g/mol, XLogP of 0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-isoindol-1-yl-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 115104650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).