ethyl 3-[[3-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]benzoyl]amino]benzoate

C29H28N6O6 — CID 94841083

IUPACethyl 3-[[3-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]benzoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2cccc(-n3nnnc3[C@@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c2)c1
InChIInChI=1S/C29H28N6O6/c1-4-39-29(37)19-8-5-9-20(13-19)30-28(36)18-7-6-10-21(14-18)35-27(31-32-33-35)24-23-17(11-12-34(24)2)15-22-25(26(23)38-3)41-16-40-22/h5-10,13-15,24H,4,11-12,16H2,1-3H3,(H,30,36)/t24-/m0/s1
InChIKeyBJSYQEPKTZFMLV-DEOSSOPVSA-N
MW556.58 g/mol
LogP3.41
Rot. Bonds7

About ethyl 3-[[3-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]benzoyl]amino]benzoate

ethyl 3-[[3-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]benzoyl]amino]benzoate (PubChem CID 94841083) has the molecular formula C29H28N6O6 and a molecular weight of 556.58 g/mol. Its IUPAC name is ethyl 3-[[3-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]benzoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[3-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]benzoyl]amino]benzoate
PubChem CID94841083
Molecular FormulaC29H28N6O6
Molecular Weight556.58 g/mol
Exact Mass556.21
IUPAC Nameethyl 3-[[3-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]benzoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2cccc(-n3nnnc3[C@@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c2)c1
InChIInChI=1S/C29H28N6O6/c1-4-39-29(37)19-8-5-9-20(13-19)30-28(36)18-7-6-10-21(14-18)35-27(31-32-33-35)24-23-17(11-12-34(24)2)15-22-25(26(23)38-3)41-16-40-22/h5-10,13-15,24H,4,11-12,16H2,1-3H3,(H,30,36)/t24-/m0/s1
InChIKeyBJSYQEPKTZFMLV-DEOSSOPVSA-N
XLogP3.41
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.58
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 3-[[3-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]benzoyl]amino]benzoate with MolForge

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Related Compounds

4-methoxy-6-methyl-5-[1-(3-methylphenyl)tetrazol-5-yl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 3805952
N-[4-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]phenyl]acetamide
CID 29093805
N-ethyl-4-[5-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]benzamide
CID 29146411
[4-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]phenyl]-piperazin-1-ylmethanone
CID 29146471
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]benzamide
CID 95370523
(5S)-5-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 29146382
N-[4-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 125428739
2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]acetic acid
CID 933623
(5S)-5-(1H-indol-3-yl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 933042
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
1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-phenylpropan-2-one
CID 3483694
ethyl 3-(2,3-dihydro-1H-indene-5-carbonylamino)benzoate
CID 9228157

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]benzoyl]amino]benzoate?
The IUPAC name of ethyl 3-[[3-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]benzoyl]amino]benzoate (CID 94841083) is ethyl 3-[[3-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]benzoyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[3-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]benzoyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[3-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]benzoyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)c2cccc(-n3nnnc3[C@@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c2)c1.
What is the InChIKey of ethyl 3-[[3-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]benzoyl]amino]benzoate?
The InChIKey is BJSYQEPKTZFMLV-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H28N6O6/c1-4-39-29(37)19-8-5-9-20(13-19)30-28(36)18-7-6-10-21(14-18)35-27(31-32-33-35)24-23-17(11-12-34(24)2)15-22-25(26(23)38-3)41-16-40-22/h5-10,13-15,24H,4,11-12,16H2,1-3H3,(H,30,36)/t24-/m0/s1.
What are the key properties of ethyl 3-[[3-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]benzoyl]amino]benzoate?
ethyl 3-[[3-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]benzoyl]amino]benzoate has a molecular weight of 556.58 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-[5-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]tetrazol-1-yl]benzoyl]amino]benzoate is sourced from PubChem (CID 94841083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).