(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

C68H84N4O10 — CID 167559033

IUPAC(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
SMILESCC1=CC(C)=C(CN2CCc3c(c(C)c4c(c3-c3ccc(C)o3)O[C@@](C)(C3CCC(N(C)C)CC3)O4)C2=O)C(=O)C1.CC1=CC(C)=C(CN2CCc3c(c(C)c4c(c3-c3ccc(C)o3)O[C@](C)(C3CCC(N(C)C)CC3)O4)C2=O)C(=O)C1
InChIInChI=1S/2C34H42N2O5/c2*1-19-16-20(2)26(27(37)17-19)18-36-15-14-25-29(33(36)38)22(4)31-32(30(25)28-13-8-21(3)39-28)41-34(5,40-31)23-9-11-24(12-10-23)35(6)7/h2*8,13,16,23-24H,9-12,14-15,17-18H2,1-7H3/t2*23?,24?,34-/m10/s1
InChIKeyDJYNOGAFZMKHKD-QCKHBAMLSA-N
MW1117.44 g/mol
LogP12.81
Rot. Bonds10

About (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

(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 (PubChem CID 167559033) has the molecular formula C68H84N4O10 and a molecular weight of 1117.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167559033
Molecular FormulaC68H84N4O10
Molecular Weight1117.44 g/mol
Exact Mass1116.62
IUPAC Name(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
SMILESCC1=CC(C)=C(CN2CCc3c(c(C)c4c(c3-c3ccc(C)o3)O[C@@](C)(C3CCC(N(C)C)CC3)O4)C2=O)C(=O)C1.CC1=CC(C)=C(CN2CCc3c(c(C)c4c(c3-c3ccc(C)o3)O[C@](C)(C3CCC(N(C)C)CC3)O4)C2=O)C(=O)C1
InChIInChI=1S/2C34H42N2O5/c2*1-19-16-20(2)26(27(37)17-19)18-36-15-14-25-29(33(36)38)22(4)31-32(30(25)28-13-8-21(3)39-28)41-34(5,40-31)23-9-11-24(12-10-23)35(6)7/h2*8,13,16,23-24H,9-12,14-15,17-18H2,1-7H3/t2*23?,24?,34-/m10/s1
InChIKeyDJYNOGAFZMKHKD-QCKHBAMLSA-N
XLogP12.81
TPSA144.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001117.44
LogP ≤ 512.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=CC(C)=C(CN2CCc3c(c(C)c4c(c3-c3ccc(C)o3)O[C@@](C)(C3CCC(N(C)C)CC3)O4)C2=O)C(=O)C1.CC1=CC(C)=C(CN2CCc3c(c(C)c4c(c3-c3ccc(C)o3)O[C@](C)(C3CCC(N(C)C)CC3)O4)C2=O)C(=O)C1.
What is the InChIKey of (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?
The InChIKey is DJYNOGAFZMKHKD-QCKHBAMLSA-N. The full InChI is InChI=1S/2C34H42N2O5/c2*1-19-16-20(2)26(27(37)17-19)18-36-15-14-25-29(33(36)38)22(4)31-32(30(25)28-13-8-21(3)39-28)41-34(5,40-31)23-9-11-24(12-10-23)35(6)7/h2*8,13,16,23-24H,9-12,14-15,17-18H2,1-7H3/t2*23?,24?,34-/m10/s1.
What are the key properties of (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?
(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 has a molecular weight of 1117.44 g/mol, XLogP of 12.81, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167559033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).