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

C34H42N2O5 — CID 167538453

IUPAC2-[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)OC(C)(C3CCC(N(C)C)CC3)O4)C2=O)C(=O)C1
InChIInChI=1S/C34H42N2O5/c1-19-16-20(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/h8,13,16,23-24H,9-12,14-15,17-18H2,1-7H3
InChIKeyAVYVBZGCJKXXHC-UHFFFAOYSA-N
MW558.72 g/mol
LogP6.41
Rot. Bonds5

About 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

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 167538453) has the molecular formula C34H42N2O5 and a molecular weight of 558.72 g/mol. Its IUPAC name is 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 Name2-[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 CID167538453
Molecular FormulaC34H42N2O5
Molecular Weight558.72 g/mol
Exact Mass558.31
IUPAC Name2-[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)OC(C)(C3CCC(N(C)C)CC3)O4)C2=O)C(=O)C1
InChIInChI=1S/C34H42N2O5/c1-19-16-20(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/h8,13,16,23-24H,9-12,14-15,17-18H2,1-7H3
InChIKeyAVYVBZGCJKXXHC-UHFFFAOYSA-N
XLogP6.41
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 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 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) is 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 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 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)OC(C)(C3CCC(N(C)C)CC3)O4)C2=O)C(=O)C1.
What is the InChIKey of 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 AVYVBZGCJKXXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O5/c1-19-16-20(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/h8,13,16,23-24H,9-12,14-15,17-18H2,1-7H3.
What are the key properties of 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?
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 558.72 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 167538453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).