bis(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline);hydrate

C24H32N2O7 — CID 71586830

IUPACbis(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline);hydrate
SMILESCOc1c2c(cc3c1OCO3)CCN(C)C2.COc1c2c(cc3c1OCO3)CCN(C)C2.O
InChIInChI=1S/2C12H15NO3.H2O/c2*1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13;/h2*5H,3-4,6-7H2,1-2H3;1H2
InChIKeyMJPRJAHJMAMYHA-UHFFFAOYSA-N
MW460.53 g/mol
LogP2.00
Rot. Bonds2

About bis(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline);hydrate

bis(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline);hydrate (PubChem CID 71586830) has the molecular formula C24H32N2O7 and a molecular weight of 460.53 g/mol. Its IUPAC name is bis(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline);hydrate.

Molecular Properties

Compound Namebis(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline);hydrate
PubChem CID71586830
Molecular FormulaC24H32N2O7
Molecular Weight460.53 g/mol
Exact Mass460.22
IUPAC Namebis(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline);hydrate
SMILESCOc1c2c(cc3c1OCO3)CCN(C)C2.COc1c2c(cc3c1OCO3)CCN(C)C2.O
InChIInChI=1S/2C12H15NO3.H2O/c2*1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13;/h2*5H,3-4,6-7H2,1-2H3;1H2
InChIKeyMJPRJAHJMAMYHA-UHFFFAOYSA-N
XLogP2.00
TPSA93.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline bromide
CID 51371394
7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaene
CID 15765608
8-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 46918853
15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12.06,10.018,22]tetracosa-1(17),4,6(10),11,18(22),23-hexaene
CID 15765609
4-methoxy-6-methyl-9-(trifluoromethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 119054043
7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one;sulfuric acid
CID 25210836
4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-ol;phthalic acid
CID 21155865
1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methylbutan-2-one
CID 3288889
4-methoxy-6-methyl-9-[(2R)-2-methyloxiran-2-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 124855505
1-(1,3-benzodioxol-5-yl)-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone
CID 3821454
(2R,3R)-7,8-dimethoxy-3,11-dimethyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaene-2,3-diol
CID 23257561
2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]acetic acid
CID 933623

Frequently Asked Questions

What is the IUPAC name of bis(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline);hydrate?
The IUPAC name of bis(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline);hydrate (CID 71586830) is bis(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline);hydrate.
What is the SMILES notation for bis(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline);hydrate?
The canonical SMILES for bis(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline);hydrate is COc1c2c(cc3c1OCO3)CCN(C)C2.COc1c2c(cc3c1OCO3)CCN(C)C2.O.
What is the InChIKey of bis(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline);hydrate?
The InChIKey is MJPRJAHJMAMYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H15NO3.H2O/c2*1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13;/h2*5H,3-4,6-7H2,1-2H3;1H2.
What are the key properties of bis(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline);hydrate?
bis(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline);hydrate has a molecular weight of 460.53 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline);hydrate is sourced from PubChem (CID 71586830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).