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

C27H33ClN2O4 — CID 165012879

IUPAC2-(4-aminocyclohexyl)-9-chloro-6-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
SMILESCC1=CC(C)=C(CN2CCc3c(Cl)c4c(c(C)c3C2=O)OC(C)(C2CCC(N)CC2)O4)C(=O)C1
InChIInChI=1S/C27H33ClN2O4/c1-14-11-15(2)20(21(31)12-14)13-30-10-9-19-22(26(30)32)16(3)24-25(23(19)28)34-27(4,33-24)17-5-7-18(29)8-6-17/h11,17-18H,5-10,12-13,29H2,1-4H3
InChIKeyJYVDZPZZRYHRHK-UHFFFAOYSA-N
MW485.02 g/mol
LogP4.89
Rot. Bonds3

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

2-(4-aminocyclohexyl)-9-chloro-6-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one (PubChem CID 165012879) has the molecular formula C27H33ClN2O4 and a molecular weight of 485.02 g/mol. Its IUPAC name is 2-(4-aminocyclohexyl)-9-chloro-6-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-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-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
PubChem CID165012879
Molecular FormulaC27H33ClN2O4
Molecular Weight485.02 g/mol
Exact Mass484.21
IUPAC Name2-(4-aminocyclohexyl)-9-chloro-6-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
SMILESCC1=CC(C)=C(CN2CCc3c(Cl)c4c(c(C)c3C2=O)OC(C)(C2CCC(N)CC2)O4)C(=O)C1
InChIInChI=1S/C27H33ClN2O4/c1-14-11-15(2)20(21(31)12-14)13-30-10-9-19-22(26(30)32)16(3)24-25(23(19)28)34-27(4,33-24)17-5-7-18(29)8-6-17/h11,17-18H,5-10,12-13,29H2,1-4H3
InChIKeyJYVDZPZZRYHRHK-UHFFFAOYSA-N
XLogP4.89
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.02
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

9-chloro-6-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2-[4-[(3S)-3-hydroxy-2-oxopentyl]cyclohexyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
CID 165063590
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
2-[4-(dimethylamino)cyclohexyl]-6-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2,4-dimethyl-9-(5-methylfuran-2-yl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
CID 167538453
(2R)-2-[4-(dimethylamino)cyclohexyl]-6-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2,4-dimethyl-9-(5-methylfuran-2-yl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one;(2S)-2-[4-(dimethylamino)cyclohexyl]-6-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2,4-dimethyl-9-(5-methylfuran-2-yl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
CID 167559033
9-cyclopropyl-2-[4-(dimethylamino)-1-bicyclo[2.2.2]octanyl]-6-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
CID 167546583
9-chloro-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(oxan-4-yl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
CID 155753277
9-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-6-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
CID 153367382
tert-butyl 2-[4-[6-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2,4,9-trimethyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]-1-bicyclo[2.2.2]octanyl]acetate
CID 167679378
tert-butyl 2-[4-(9-chloro-2,4-dimethyl-5-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-2-yl)cyclohexyl]acetate
CID 165016982
2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-9-pyrimidin-5-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
CID 162730610
2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-9-thiophen-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
CID 162730645
(2S)-4-chloro-2-[4-(dimethylamino)cyclohexyl]-2,9-dimethyl-7-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one
CID 177299590

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminocyclohexyl)-9-chloro-6-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-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-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one (CID 165012879) is 2-(4-aminocyclohexyl)-9-chloro-6-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-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-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-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-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one is CC1=CC(C)=C(CN2CCc3c(Cl)c4c(c(C)c3C2=O)OC(C)(C2CCC(N)CC2)O4)C(=O)C1.
What is the InChIKey of 2-(4-aminocyclohexyl)-9-chloro-6-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one?
The InChIKey is JYVDZPZZRYHRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN2O4/c1-14-11-15(2)20(21(31)12-14)13-30-10-9-19-22(26(30)32)16(3)24-25(23(19)28)34-27(4,33-24)17-5-7-18(29)8-6-17/h11,17-18H,5-10,12-13,29H2,1-4H3.
What are the key properties of 2-(4-aminocyclohexyl)-9-chloro-6-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one?
2-(4-aminocyclohexyl)-9-chloro-6-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one has a molecular weight of 485.02 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminocyclohexyl)-9-chloro-6-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one is sourced from PubChem (CID 165012879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).