methyl 2-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C21H24N2O5S — CID 4836743

IUPACmethyl 2-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC2c3c(cc4c(c3OC)OCO4)CCN2C)sc2c1CCC2
InChIInChI=1S/C21H24N2O5S/c1-23-8-7-11-9-13-17(28-10-27-13)18(25-2)15(11)19(23)22-20-16(21(24)26-3)12-5-4-6-14(12)29-20/h9,19,22H,4-8,10H2,1-3H3
InChIKeyZBPHXPOBNOHYDI-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.36
Rot. Bonds4

About methyl 2-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 4836743) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is methyl 2-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID4836743
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Namemethyl 2-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC2c3c(cc4c(c3OC)OCO4)CCN2C)sc2c1CCC2
InChIInChI=1S/C21H24N2O5S/c1-23-8-7-11-9-13-17(28-10-27-13)18(25-2)15(11)19(23)22-20-16(21(24)26-3)12-5-4-6-14(12)29-20/h9,19,22H,4-8,10H2,1-3H3
InChIKeyZBPHXPOBNOHYDI-UHFFFAOYSA-N
XLogP3.36
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-(2,5-dimethoxyphenyl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 4836411
2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]acetic acid
CID 933623
4-methoxy-6-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 4834319
1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methylbutan-2-one
CID 3288889
1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-phenylpropan-2-one
CID 3483694
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
4-methoxy-6-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 4836309
6-[(S)-hydroxy-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]-2,3-dimethoxybenzoic acid
CID 6453268
(5R)-5-[2-(3,5-dimethoxyphenyl)ethynyl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 71573785
methyl 2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1167079
methyl 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 22199726
methyl 2-(1,3-benzodioxol-5-ylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3301608

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 4836743) is methyl 2-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC2c3c(cc4c(c3OC)OCO4)CCN2C)sc2c1CCC2.
What is the InChIKey of methyl 2-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is ZBPHXPOBNOHYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-23-8-7-11-9-13-17(28-10-27-13)18(25-2)15(11)19(23)22-20-16(21(24)26-3)12-5-4-6-14(12)29-20/h9,19,22H,4-8,10H2,1-3H3.
What are the key properties of methyl 2-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 416.50 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4836743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).