6-amino-5-chloro-2-(1-methylpiperidin-4-yl)benzo[de]isoquinoline-1,3-dione

C18H18ClN3O2 — CID 10315431

IUPAC6-amino-5-chloro-2-(1-methylpiperidin-4-yl)benzo[de]isoquinoline-1,3-dione
SMILESCN1CCC(N2C(=O)c3cccc4c(N)c(Cl)cc(c34)C2=O)CC1
InChIInChI=1S/C18H18ClN3O2/c1-21-7-5-10(6-8-21)22-17(23)12-4-2-3-11-15(12)13(18(22)24)9-14(19)16(11)20/h2-4,9-10H,5-8,20H2,1H3
InChIKeyNPUFAOBBZAAHGZ-UHFFFAOYSA-N
MW343.81 g/mol
LogP2.77
Rot. Bonds1

About 6-amino-5-chloro-2-(1-methylpiperidin-4-yl)benzo[de]isoquinoline-1,3-dione

6-amino-5-chloro-2-(1-methylpiperidin-4-yl)benzo[de]isoquinoline-1,3-dione (PubChem CID 10315431) has the molecular formula C18H18ClN3O2 and a molecular weight of 343.81 g/mol. Its IUPAC name is 6-amino-5-chloro-2-(1-methylpiperidin-4-yl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-amino-5-chloro-2-(1-methylpiperidin-4-yl)benzo[de]isoquinoline-1,3-dione
PubChem CID10315431
Molecular FormulaC18H18ClN3O2
Molecular Weight343.81 g/mol
Exact Mass343.11
IUPAC Name6-amino-5-chloro-2-(1-methylpiperidin-4-yl)benzo[de]isoquinoline-1,3-dione
SMILESCN1CCC(N2C(=O)c3cccc4c(N)c(Cl)cc(c34)C2=O)CC1
InChIInChI=1S/C18H18ClN3O2/c1-21-7-5-10(6-8-21)22-17(23)12-4-2-3-11-15(12)13(18(22)24)9-14(19)16(11)20/h2-4,9-10H,5-8,20H2,1H3
InChIKeyNPUFAOBBZAAHGZ-UHFFFAOYSA-N
XLogP2.77
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-chloro-2-(1-methylpiperidin-4-yl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-amino-5-chloro-2-(1-methylpiperidin-4-yl)benzo[de]isoquinoline-1,3-dione (CID 10315431) is 6-amino-5-chloro-2-(1-methylpiperidin-4-yl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-amino-5-chloro-2-(1-methylpiperidin-4-yl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-amino-5-chloro-2-(1-methylpiperidin-4-yl)benzo[de]isoquinoline-1,3-dione is CN1CCC(N2C(=O)c3cccc4c(N)c(Cl)cc(c34)C2=O)CC1.
What is the InChIKey of 6-amino-5-chloro-2-(1-methylpiperidin-4-yl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is NPUFAOBBZAAHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2/c1-21-7-5-10(6-8-21)22-17(23)12-4-2-3-11-15(12)13(18(22)24)9-14(19)16(11)20/h2-4,9-10H,5-8,20H2,1H3.
What are the key properties of 6-amino-5-chloro-2-(1-methylpiperidin-4-yl)benzo[de]isoquinoline-1,3-dione?
6-amino-5-chloro-2-(1-methylpiperidin-4-yl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 343.81 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-chloro-2-(1-methylpiperidin-4-yl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 10315431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).