3-[(2,4-dimethoxyphenyl)methylamino]-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[5,4-g]isoquinolin-7-one;methyl carbonochloridate;methyl N-[(2,4-dimethoxyphenyl)methyl]-N-[7-oxo-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[5,4-g]isoquinolin-3-yl]carbamate;methyl N-[7-oxo-6-[(1R)-1-phenylethyl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-3-yl]carbamate

C117H110ClN11O13 — CID 157474054

IUPAC3-[(2,4-dimethoxyphenyl)methylamino]-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[5,4-g]isoquinolin-7-one;methyl carbonochloridate;methyl N-[(2,4-dimethoxyphenyl)methyl]-N-[7-oxo-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[5,4-g]isoquinolin-3-yl]carbamate;methyl N-[7-oxo-6-[(1R)-1-phenylethyl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-3-yl]carbamate
SMILESCOC(=O)Cl.COC(=O)N(Cc1ccc(OC)cc1OC)c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc3c(cc12)CN([C@H](C)c1ccccc1)C(=O)C3.COC(=O)NC1=NCc2cc3c(cc21)CN([C@H](C)c1ccccc1)C(=O)C3.COc1ccc(CNc2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3cc4c(cc23)CN([C@H](C)c2ccccc2)C(=O)C4)c(OC)c1
InChIInChI=1S/C48H44N4O5.C46H42N4O3.C21H21N3O3.C2H3ClO2/c1-33(34-17-9-5-10-18-34)50-32-37-27-42-43(28-36(37)29-45(50)53)52(49-46(42)51(47(54)57-4)31-35-25-26-41(55-2)30-44(35)56-3)48(38-19-11-6-12-20-38,39-21-13-7-14-22-39)40-23-15-8-16-24-40;1-32(33-16-8-4-9-17-33)49-31-36-26-41-42(27-35(36)28-44(49)51)50(48-45(41)47-30-34-24-25-40(52-2)29-43(34)53-3)46(37-18-10-5-11-19-37,38-20-12-6-13-21-38)39-22-14-7-15-23-39;1-13(14-6-4-3-5-7-14)24-12-17-9-18-16(8-15(17)10-19(24)25)11-22-20(18)23-21(26)27-2;1-5-2(3)4/h5-28,30,33H,29,31-32H2,1-4H3;4-27,29,32H,28,30-31H2,1-3H3,(H,47,48);3-9,13H,10-12H2,1-2H3,(H,22,23,26);1H3/t33-;32-;13-;/m111./s1
InChIKeyBVJLFTDGGMMDSV-CQGLHLRMSA-N
MW1913.68 g/mol
LogP22.40
Rot. Bonds24

About 3-[(2,4-dimethoxyphenyl)methylamino]-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[5,4-g]isoquinolin-7-one;methyl carbonochloridate;methyl N-[(2,4-dimethoxyphenyl)methyl]-N-[7-oxo-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[5,4-g]isoquinolin-3-yl]carbamate;methyl N-[7-oxo-6-[(1R)-1-phenylethyl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-3-yl]carbamate

3-[(2,4-dimethoxyphenyl)methylamino]-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[5,4-g]isoquinolin-7-one;methyl carbonochloridate;methyl N-[(2,4-dimethoxyphenyl)methyl]-N-[7-oxo-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[5,4-g]isoquinolin-3-yl]carbamate;methyl N-[7-oxo-6-[(1R)-1-phenylethyl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-3-yl]carbamate (PubChem CID 157474054) has the molecular formula C117H110ClN11O13 and a molecular weight of 1913.68 g/mol. Its IUPAC name is 3-[(2,4-dimethoxyphenyl)methylamino]-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[5,4-g]isoquinolin-7-one;methyl carbonochloridate;methyl N-[(2,4-dimethoxyphenyl)methyl]-N-[7-oxo-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[5,4-g]isoquinolin-3-yl]carbamate;methyl N-[7-oxo-6-[(1R)-1-phenylethyl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-3-yl]carbamate.

Molecular Properties

Compound Name3-[(2,4-dimethoxyphenyl)methylamino]-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[5,4-g]isoquinolin-7-one;methyl carbonochloridate;methyl N-[(2,4-dimethoxyphenyl)methyl]-N-[7-oxo-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[5,4-g]isoquinolin-3-yl]carbamate;methyl N-[7-oxo-6-[(1R)-1-phenylethyl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-3-yl]carbamate
PubChem CID157474054
Molecular FormulaC117H110ClN11O13
Molecular Weight1913.68 g/mol
Exact Mass1911.80
IUPAC Name3-[(2,4-dimethoxyphenyl)methylamino]-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[5,4-g]isoquinolin-7-one;methyl carbonochloridate;methyl N-[(2,4-dimethoxyphenyl)methyl]-N-[7-oxo-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[5,4-g]isoquinolin-3-yl]carbamate;methyl N-[7-oxo-6-[(1R)-1-phenylethyl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-3-yl]carbamate
SMILESCOC(=O)Cl.COC(=O)N(Cc1ccc(OC)cc1OC)c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc3c(cc12)CN([C@H](C)c1ccccc1)C(=O)C3.COC(=O)NC1=NCc2cc3c(cc21)CN([C@H](C)c1ccccc1)C(=O)C3.COc1ccc(CNc2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3cc4c(cc23)CN([C@H](C)c2ccccc2)C(=O)C4)c(OC)c1
InChIInChI=1S/C48H44N4O5.C46H42N4O3.C21H21N3O3.C2H3ClO2/c1-33(34-17-9-5-10-18-34)50-32-37-27-42-43(28-36(37)29-45(50)53)52(49-46(42)51(47(54)57-4)31-35-25-26-41(55-2)30-44(35)56-3)48(38-19-11-6-12-20-38,39-21-13-7-14-22-39)40-23-15-8-16-24-40;1-32(33-16-8-4-9-17-33)49-31-36-26-41-42(27-35(36)28-44(49)51)50(48-45(41)47-30-34-24-25-40(52-2)29-43(34)53-3)46(37-18-10-5-11-19-37,38-20-12-6-13-21-38)39-22-14-7-15-23-39;1-13(14-6-4-3-5-7-14)24-12-17-9-18-16(8-15(17)10-19(24)25)11-22-20(18)23-21(26)27-2;1-5-2(3)4/h5-28,30,33H,29,31-32H2,1-4H3;4-27,29,32H,28,30-31H2,1-3H3,(H,47,48);3-9,13H,10-12H2,1-2H3,(H,22,23,26);1H3/t33-;32-;13-;/m111./s1
InChIKeyBVJLFTDGGMMDSV-CQGLHLRMSA-N
XLogP22.40
TPSA252.05 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001913.68
LogP ≤ 522.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethoxyphenyl)methylamino]-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[5,4-g]isoquinolin-7-one;methyl carbonochloridate;methyl N-[(2,4-dimethoxyphenyl)methyl]-N-[7-oxo-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[5,4-g]isoquinolin-3-yl]carbamate;methyl N-[7-oxo-6-[(1R)-1-phenylethyl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-3-yl]carbamate?
The IUPAC name of 3-[(2,4-dimethoxyphenyl)methylamino]-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[5,4-g]isoquinolin-7-one;methyl carbonochloridate;methyl N-[(2,4-dimethoxyphenyl)methyl]-N-[7-oxo-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[5,4-g]isoquinolin-3-yl]carbamate;methyl N-[7-oxo-6-[(1R)-1-phenylethyl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-3-yl]carbamate (CID 157474054) is 3-[(2,4-dimethoxyphenyl)methylamino]-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[5,4-g]isoquinolin-7-one;methyl carbonochloridate;methyl N-[(2,4-dimethoxyphenyl)methyl]-N-[7-oxo-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[5,4-g]isoquinolin-3-yl]carbamate;methyl N-[7-oxo-6-[(1R)-1-phenylethyl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-3-yl]carbamate.
What is the SMILES notation for 3-[(2,4-dimethoxyphenyl)methylamino]-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[5,4-g]isoquinolin-7-one;methyl carbonochloridate;methyl N-[(2,4-dimethoxyphenyl)methyl]-N-[7-oxo-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[5,4-g]isoquinolin-3-yl]carbamate;methyl N-[7-oxo-6-[(1R)-1-phenylethyl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-3-yl]carbamate?
The canonical SMILES for 3-[(2,4-dimethoxyphenyl)methylamino]-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[5,4-g]isoquinolin-7-one;methyl carbonochloridate;methyl N-[(2,4-dimethoxyphenyl)methyl]-N-[7-oxo-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[5,4-g]isoquinolin-3-yl]carbamate;methyl N-[7-oxo-6-[(1R)-1-phenylethyl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-3-yl]carbamate is COC(=O)Cl.COC(=O)N(Cc1ccc(OC)cc1OC)c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cc3c(cc12)CN([C@H](C)c1ccccc1)C(=O)C3.COC(=O)NC1=NCc2cc3c(cc21)CN([C@H](C)c1ccccc1)C(=O)C3.COc1ccc(CNc2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3cc4c(cc23)CN([C@H](C)c2ccccc2)C(=O)C4)c(OC)c1.
What is the InChIKey of 3-[(2,4-dimethoxyphenyl)methylamino]-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[5,4-g]isoquinolin-7-one;methyl carbonochloridate;methyl N-[(2,4-dimethoxyphenyl)methyl]-N-[7-oxo-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[5,4-g]isoquinolin-3-yl]carbamate;methyl N-[7-oxo-6-[(1R)-1-phenylethyl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-3-yl]carbamate?
The InChIKey is BVJLFTDGGMMDSV-CQGLHLRMSA-N. The full InChI is InChI=1S/C48H44N4O5.C46H42N4O3.C21H21N3O3.C2H3ClO2/c1-33(34-17-9-5-10-18-34)50-32-37-27-42-43(28-36(37)29-45(50)53)52(49-46(42)51(47(54)57-4)31-35-25-26-41(55-2)30-44(35)56-3)48(38-19-11-6-12-20-38,39-21-13-7-14-22-39)40-23-15-8-16-24-40;1-32(33-16-8-4-9-17-33)49-31-36-26-41-42(27-35(36)28-44(49)51)50(48-45(41)47-30-34-24-25-40(52-2)29-43(34)53-3)46(37-18-10-5-11-19-37,38-20-12-6-13-21-38)39-22-14-7-15-23-39;1-13(14-6-4-3-5-7-14)24-12-17-9-18-16(8-15(17)10-19(24)25)11-22-20(18)23-21(26)27-2;1-5-2(3)4/h5-28,30,33H,29,31-32H2,1-4H3;4-27,29,32H,28,30-31H2,1-3H3,(H,47,48);3-9,13H,10-12H2,1-2H3,(H,22,23,26);1H3/t33-;32-;13-;/m111./s1.
What are the key properties of 3-[(2,4-dimethoxyphenyl)methylamino]-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[5,4-g]isoquinolin-7-one;methyl carbonochloridate;methyl N-[(2,4-dimethoxyphenyl)methyl]-N-[7-oxo-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[5,4-g]isoquinolin-3-yl]carbamate;methyl N-[7-oxo-6-[(1R)-1-phenylethyl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-3-yl]carbamate?
3-[(2,4-dimethoxyphenyl)methylamino]-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[5,4-g]isoquinolin-7-one;methyl carbonochloridate;methyl N-[(2,4-dimethoxyphenyl)methyl]-N-[7-oxo-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[5,4-g]isoquinolin-3-yl]carbamate;methyl N-[7-oxo-6-[(1R)-1-phenylethyl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-3-yl]carbamate has a molecular weight of 1913.68 g/mol, XLogP of 22.40, 24 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethoxyphenyl)methylamino]-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[5,4-g]isoquinolin-7-one;methyl carbonochloridate;methyl N-[(2,4-dimethoxyphenyl)methyl]-N-[7-oxo-6-[(1R)-1-phenylethyl]-1-trityl-5,8-dihydropyrazolo[5,4-g]isoquinolin-3-yl]carbamate;methyl N-[7-oxo-6-[(1R)-1-phenylethyl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-3-yl]carbamate is sourced from PubChem (CID 157474054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).