KPGBQHZXFFBOTO-UHFFFAOYSA-N

Name: KPGBQHZXFFBOTO-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₃H₂₉BN₂O₃ — CID 59216425

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC6-(dimethylamino)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydroisoquinolin-1-one

SMILESCN(C)c1ccc2c(c1)CCN(c1cccc(B3OC(C)(C)C(C)(C)O3)c1)C2=O

InChIInChI=1S/C23H29BN2O3/c1-22(2)23(3,4)29-24(28-22)17-8-7-9-19(15-17)26-13-12-16-14-18(25(5)6)10-11-20(16)21(26)27/h7-11,14-15H,12-13H2,1-6H3

InChIKeyKPGBQHZXFFBOTO-UHFFFAOYSA-N

MW392.31 g/mol

LogP3.25

Rot. Bonds3

About KPGBQHZXFFBOTO-UHFFFAOYSA-N

KPGBQHZXFFBOTO-UHFFFAOYSA-N (PubChem CID 59216425) has the molecular formula C₂₃H₂₉BN₂O₃ and a molecular weight of 392.31 g/mol. Its IUPAC name is 6-(dimethylamino)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name	KPGBQHZXFFBOTO-UHFFFAOYSA-N
PubChem CID	59216425
Molecular Formula	C₂₃H₂₉BN₂O₃
Molecular Weight	392.31 g/mol
Exact Mass	392.23
IUPAC Name	6-(dimethylamino)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydroisoquinolin-1-one
SMILES	CN(C)c1ccc2c(c1)CCN(c1cccc(B3OC(C)(C)C(C)(C)O3)c1)C2=O
InChI	InChI=1S/C23H29BN2O3/c1-22(2)23(3,4)29-24(28-22)17-8-7-9-19(15-17)26-13-12-16-14-18(25(5)6)10-11-20(16)21(26)27/h7-11,14-15H,12-13H2,1-6H3
InChIKey	KPGBQHZXFFBOTO-UHFFFAOYSA-N
XLogP	3.25
TPSA	42.01 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	3
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.31
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of KPGBQHZXFFBOTO-UHFFFAOYSA-N?

The IUPAC name of KPGBQHZXFFBOTO-UHFFFAOYSA-N (CID 59216425) is 6-(dimethylamino)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for KPGBQHZXFFBOTO-UHFFFAOYSA-N?

The canonical SMILES for KPGBQHZXFFBOTO-UHFFFAOYSA-N is CN(C)c1ccc2c(c1)CCN(c1cccc(B3OC(C)(C)C(C)(C)O3)c1)C2=O.

What is the InChIKey of KPGBQHZXFFBOTO-UHFFFAOYSA-N?

The InChIKey is KPGBQHZXFFBOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BN2O3/c1-22(2)23(3,4)29-24(28-22)17-8-7-9-19(15-17)26-13-12-16-14-18(25(5)6)10-11-20(16)21(26)27/h7-11,14-15H,12-13H2,1-6H3.

What are the key properties of KPGBQHZXFFBOTO-UHFFFAOYSA-N?

KPGBQHZXFFBOTO-UHFFFAOYSA-N has a molecular weight of 392.31 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for KPGBQHZXFFBOTO-UHFFFAOYSA-N is sourced from PubChem (CID 59216425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 59216425 — identifiers, structure, computed properties (public domain)

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