methyl 7-hydroxy-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxylate

C28H28N2O6 — CID 121409747

IUPACmethyl 7-hydroxy-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxylate
SMILESCOC(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)OCO3)n2c1CC(O)CC2
InChIInChI=1S/C28H28N2O6/c1-16-9-17-5-3-4-6-18(17)14-30(16)27(32)21-13-26-25(35-15-36-26)12-20(21)24-11-22(28(33)34-2)23-10-19(31)7-8-29(23)24/h3-6,11-13,16,19,31H,7-10,14-15H2,1-2H3/t16-,19?/m1/s1
InChIKeyGFQVKQYYERJWIR-VTBWFHPJSA-N
MW488.54 g/mol
LogP3.56
Rot. Bonds3

About methyl 7-hydroxy-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxylate

methyl 7-hydroxy-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxylate (PubChem CID 121409747) has the molecular formula C28H28N2O6 and a molecular weight of 488.54 g/mol. Its IUPAC name is methyl 7-hydroxy-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxylate.

Molecular Properties

Compound Namemethyl 7-hydroxy-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxylate
PubChem CID121409747
Molecular FormulaC28H28N2O6
Molecular Weight488.54 g/mol
Exact Mass488.19
IUPAC Namemethyl 7-hydroxy-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxylate
SMILESCOC(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)OCO3)n2c1CC(O)CC2
InChIInChI=1S/C28H28N2O6/c1-16-9-17-5-3-4-6-18(17)14-30(16)27(32)21-13-26-25(35-15-36-26)12-20(21)24-11-22(28(33)34-2)23-10-19(31)7-8-29(23)24/h3-6,11-13,16,19,31H,7-10,14-15H2,1-2H3/t16-,19?/m1/s1
InChIKeyGFQVKQYYERJWIR-VTBWFHPJSA-N
XLogP3.56
TPSA90.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 7-hydroxy-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-55746
CID 71654876
3-[6-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-N-phenyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
CID 155543367
methyl 1-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-2-methyl-1H-indole-3-carboxylate
CID 1280881
2-[4-(1,3-Benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,5-dimethylpyrrolo[3,2-c]quinolin-4-one
CID 5307856
3-O-ethyl 5-O-[(2S,3R,7R,9S,10R)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-9-yl] 2,6-dimethylpyridine-3,5-dicarboxylate
CID 44559310
US9120791, Example 87
CID 71696166
US9120791, Example 2
CID 71696478
US9120791, Example 4
CID 71696547
US9120791, Example 6
CID 71696614
US9108983, Example 13
CID 112500230
US9108983, Example 16
CID 112500231
US9108983, Example 18
CID 112500233

Frequently Asked Questions

What is the IUPAC name of methyl 7-hydroxy-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxylate?
The IUPAC name of methyl 7-hydroxy-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxylate (CID 121409747) is methyl 7-hydroxy-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxylate.
What is the SMILES notation for methyl 7-hydroxy-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxylate?
The canonical SMILES for methyl 7-hydroxy-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxylate is COC(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)OCO3)n2c1CC(O)CC2.
What is the InChIKey of methyl 7-hydroxy-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxylate?
The InChIKey is GFQVKQYYERJWIR-VTBWFHPJSA-N. The full InChI is InChI=1S/C28H28N2O6/c1-16-9-17-5-3-4-6-18(17)14-30(16)27(32)21-13-26-25(35-15-36-26)12-20(21)24-11-22(28(33)34-2)23-10-19(31)7-8-29(23)24/h3-6,11-13,16,19,31H,7-10,14-15H2,1-2H3/t16-,19?/m1/s1.
What are the key properties of methyl 7-hydroxy-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxylate?
methyl 7-hydroxy-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxylate has a molecular weight of 488.54 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-hydroxy-3-[6-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxylate is sourced from PubChem (CID 121409747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).