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

C32H40ClNO6 — CID 165063590

IUPAC9-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
SMILESCC[C@H](O)C(=O)CC1CCC(C2(C)Oc3c(C)c4c(c(Cl)c3O2)CCN(CC2=C(C)C=C(C)CC2=O)C4=O)CC1
InChIInChI=1S/C32H40ClNO6/c1-6-24(35)26(37)15-20-7-9-21(10-8-20)32(5)39-29-19(4)27-22(28(33)30(29)40-32)11-12-34(31(27)38)16-23-18(3)13-17(2)14-25(23)36/h13,20-21,24,35H,6-12,14-16H2,1-5H3/t20?,21?,24-,32?/m0/s1
InChIKeyRPHXKQUTSODNIU-BPCALPKVSA-N
MW570.13 g/mol
LogP5.91
Rot. Bonds7

About 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

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 (PubChem CID 165063590) has the molecular formula C32H40ClNO6 and a molecular weight of 570.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID165063590
Molecular FormulaC32H40ClNO6
Molecular Weight570.13 g/mol
Exact Mass569.25
IUPAC Name9-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
SMILESCC[C@H](O)C(=O)CC1CCC(C2(C)Oc3c(C)c4c(c(Cl)c3O2)CCN(CC2=C(C)C=C(C)CC2=O)C4=O)CC1
InChIInChI=1S/C32H40ClNO6/c1-6-24(35)26(37)15-20-7-9-21(10-8-20)32(5)39-29-19(4)27-22(28(33)30(29)40-32)11-12-34(31(27)38)16-23-18(3)13-17(2)14-25(23)36/h13,20-21,24,35H,6-12,14-16H2,1-5H3/t20?,21?,24-,32?/m0/s1
InChIKeyRPHXKQUTSODNIU-BPCALPKVSA-N
XLogP5.91
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.13
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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
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
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
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
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
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
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
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](O)C(=O)CC1CCC(C2(C)Oc3c(C)c4c(c(Cl)c3O2)CCN(CC2=C(C)C=C(C)CC2=O)C4=O)CC1.
What is the InChIKey of 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?
The InChIKey is RPHXKQUTSODNIU-BPCALPKVSA-N. The full InChI is InChI=1S/C32H40ClNO6/c1-6-24(35)26(37)15-20-7-9-21(10-8-20)32(5)39-29-19(4)27-22(28(33)30(29)40-32)11-12-34(31(27)38)16-23-18(3)13-17(2)14-25(23)36/h13,20-21,24,35H,6-12,14-16H2,1-5H3/t20?,21?,24-,32?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 570.13 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165063590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).