2-(4-aminocyclohexyl)-9-chloro-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one

C26H32ClN3O4 — CID 155753287

IUPAC2-(4-aminocyclohexyl)-9-chloro-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
SMILESCc1cc(C)c(CN2CCc3c(Cl)c4c(c(C)c3C2=O)OC(C)(C2CCC(N)CC2)O4)c(=O)[nH]1
InChIInChI=1S/C26H32ClN3O4/c1-13-11-14(2)29-24(31)19(13)12-30-10-9-18-20(25(30)32)15(3)22-23(21(18)27)34-26(4,33-22)16-5-7-17(28)8-6-16/h11,16-17H,5-10,12,28H2,1-4H3,(H,29,31)
InChIKeyXMNTZNVLNXZUKW-UHFFFAOYSA-N
MW486.01 g/mol
LogP4.16
Rot. Bonds3

About 2-(4-aminocyclohexyl)-9-chloro-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one

2-(4-aminocyclohexyl)-9-chloro-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one (PubChem CID 155753287) has the molecular formula C26H32ClN3O4 and a molecular weight of 486.01 g/mol. Its IUPAC name is 2-(4-aminocyclohexyl)-9-chloro-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one.

Molecular Properties

Compound Name2-(4-aminocyclohexyl)-9-chloro-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
PubChem CID155753287
Molecular FormulaC26H32ClN3O4
Molecular Weight486.01 g/mol
Exact Mass485.21
IUPAC Name2-(4-aminocyclohexyl)-9-chloro-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
SMILESCc1cc(C)c(CN2CCc3c(Cl)c4c(c(C)c3C2=O)OC(C)(C2CCC(N)CC2)O4)c(=O)[nH]1
InChIInChI=1S/C26H32ClN3O4/c1-13-11-14(2)29-24(31)19(13)12-30-10-9-18-20(25(30)32)15(3)22-23(21(18)27)34-26(4,33-22)16-5-7-17(28)8-6-16/h11,16-17H,5-10,12,28H2,1-4H3,(H,29,31)
InChIKeyXMNTZNVLNXZUKW-UHFFFAOYSA-N
XLogP4.16
TPSA97.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.01
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(4-aminocyclohexyl)-9-chloro-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminocyclohexyl)-9-chloro-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one?
The IUPAC name of 2-(4-aminocyclohexyl)-9-chloro-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one (CID 155753287) is 2-(4-aminocyclohexyl)-9-chloro-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one.
What is the SMILES notation for 2-(4-aminocyclohexyl)-9-chloro-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one?
The canonical SMILES for 2-(4-aminocyclohexyl)-9-chloro-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one is Cc1cc(C)c(CN2CCc3c(Cl)c4c(c(C)c3C2=O)OC(C)(C2CCC(N)CC2)O4)c(=O)[nH]1.
What is the InChIKey of 2-(4-aminocyclohexyl)-9-chloro-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one?
The InChIKey is XMNTZNVLNXZUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O4/c1-13-11-14(2)29-24(31)19(13)12-30-10-9-18-20(25(30)32)15(3)22-23(21(18)27)34-26(4,33-22)16-5-7-17(28)8-6-16/h11,16-17H,5-10,12,28H2,1-4H3,(H,29,31).
What are the key properties of 2-(4-aminocyclohexyl)-9-chloro-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one?
2-(4-aminocyclohexyl)-9-chloro-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one has a molecular weight of 486.01 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminocyclohexyl)-9-chloro-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one is sourced from PubChem (CID 155753287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).