2-[3-[5-[(4-amino-2-pyridinyl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-(dimethylamino)-3,4-dihydroisoquinolin-1-one;benzyl N-[2-[[5-[3-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-4-pyridinyl]carbamate

C66H66N12O8 — CID 158082079

IUPAC2-[3-[5-[(4-amino-2-pyridinyl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-(dimethylamino)-3,4-dihydroisoquinolin-1-one;benzyl N-[2-[[5-[3-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-4-pyridinyl]carbamate
SMILESCN(C)c1ccc2c(c1)CCN(c1cccc(-c3cc(Nc4cc(N)ccn4)c(=O)n(C)c3)c1CO)C2=O.CN(C)c1ccc2c(c1)CCN(c1cccc(-c3cc(Nc4cc(NC(=O)OCc5ccccc5)ccn4)c(=O)n(C)c3)c1CO)C2=O
InChIInChI=1S/C37H36N6O5.C29H30N6O3/c1-41(2)28-12-13-30-25(18-28)15-17-43(35(30)45)33-11-7-10-29(31(33)22-44)26-19-32(36(46)42(3)21-26)40-34-20-27(14-16-38-34)39-37(47)48-23-24-8-5-4-6-9-24;1-33(2)21-7-8-23-18(13-21)10-12-35(28(23)37)26-6-4-5-22(24(26)17-36)19-14-25(29(38)34(3)16-19)32-27-15-20(30)9-11-31-27/h4-14,16,18-21,44H,15,17,22-23H2,1-3H3,(H2,38,39,40,47);4-9,11,13-16,36H,10,12,17H2,1-3H3,(H3,30,31,32)
InChIKeyFNBNUDJCKSCZBF-UHFFFAOYSA-N
MW1155.33 g/mol
LogP9.24
Rot. Bonds15

About 2-[3-[5-[(4-amino-2-pyridinyl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-(dimethylamino)-3,4-dihydroisoquinolin-1-one;benzyl N-[2-[[5-[3-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-4-pyridinyl]carbamate

2-[3-[5-[(4-amino-2-pyridinyl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-(dimethylamino)-3,4-dihydroisoquinolin-1-one;benzyl N-[2-[[5-[3-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-4-pyridinyl]carbamate (PubChem CID 158082079) has the molecular formula C66H66N12O8 and a molecular weight of 1155.33 g/mol. Its IUPAC name is 2-[3-[5-[(4-amino-2-pyridinyl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-(dimethylamino)-3,4-dihydroisoquinolin-1-one;benzyl N-[2-[[5-[3-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-4-pyridinyl]carbamate.

Molecular Properties

Compound Name2-[3-[5-[(4-amino-2-pyridinyl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-(dimethylamino)-3,4-dihydroisoquinolin-1-one;benzyl N-[2-[[5-[3-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-4-pyridinyl]carbamate
PubChem CID158082079
Molecular FormulaC66H66N12O8
Molecular Weight1155.33 g/mol
Exact Mass1154.51
IUPAC Name2-[3-[5-[(4-amino-2-pyridinyl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-(dimethylamino)-3,4-dihydroisoquinolin-1-one;benzyl N-[2-[[5-[3-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-4-pyridinyl]carbamate
SMILESCN(C)c1ccc2c(c1)CCN(c1cccc(-c3cc(Nc4cc(N)ccn4)c(=O)n(C)c3)c1CO)C2=O.CN(C)c1ccc2c(c1)CCN(c1cccc(-c3cc(Nc4cc(NC(=O)OCc5ccccc5)ccn4)c(=O)n(C)c3)c1CO)C2=O
InChIInChI=1S/C37H36N6O5.C29H30N6O3/c1-41(2)28-12-13-30-25(18-28)15-17-43(35(30)45)33-11-7-10-29(31(33)22-44)26-19-32(36(46)42(3)21-26)40-34-20-27(14-16-38-34)39-37(47)48-23-24-8-5-4-6-9-24;1-33(2)21-7-8-23-18(13-21)10-12-35(28(23)37)26-6-4-5-22(24(26)17-36)19-14-25(29(38)34(3)16-19)32-27-15-20(30)9-11-31-27/h4-14,16,18-21,44H,15,17,22-23H2,1-3H3,(H2,38,39,40,47);4-9,11,13-16,36H,10,12,17H2,1-3H3,(H3,30,31,32)
InChIKeyFNBNUDJCKSCZBF-UHFFFAOYSA-N
XLogP9.24
TPSA245.75 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001155.33
LogP ≤ 59.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze 2-[3-[5-[(4-amino-2-pyridinyl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-(dimethylamino)-3,4-dihydroisoquinolin-1-one;benzyl N-[2-[[5-[3-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-4-pyridinyl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[(4-amino-2-pyridinyl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-(dimethylamino)-3,4-dihydroisoquinolin-1-one;benzyl N-[2-[[5-[3-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-4-pyridinyl]carbamate?
The IUPAC name of 2-[3-[5-[(4-amino-2-pyridinyl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-(dimethylamino)-3,4-dihydroisoquinolin-1-one;benzyl N-[2-[[5-[3-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-4-pyridinyl]carbamate (CID 158082079) is 2-[3-[5-[(4-amino-2-pyridinyl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-(dimethylamino)-3,4-dihydroisoquinolin-1-one;benzyl N-[2-[[5-[3-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-4-pyridinyl]carbamate.
What is the SMILES notation for 2-[3-[5-[(4-amino-2-pyridinyl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-(dimethylamino)-3,4-dihydroisoquinolin-1-one;benzyl N-[2-[[5-[3-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-4-pyridinyl]carbamate?
The canonical SMILES for 2-[3-[5-[(4-amino-2-pyridinyl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-(dimethylamino)-3,4-dihydroisoquinolin-1-one;benzyl N-[2-[[5-[3-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-4-pyridinyl]carbamate is CN(C)c1ccc2c(c1)CCN(c1cccc(-c3cc(Nc4cc(N)ccn4)c(=O)n(C)c3)c1CO)C2=O.CN(C)c1ccc2c(c1)CCN(c1cccc(-c3cc(Nc4cc(NC(=O)OCc5ccccc5)ccn4)c(=O)n(C)c3)c1CO)C2=O.
What is the InChIKey of 2-[3-[5-[(4-amino-2-pyridinyl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-(dimethylamino)-3,4-dihydroisoquinolin-1-one;benzyl N-[2-[[5-[3-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-4-pyridinyl]carbamate?
The InChIKey is FNBNUDJCKSCZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N6O5.C29H30N6O3/c1-41(2)28-12-13-30-25(18-28)15-17-43(35(30)45)33-11-7-10-29(31(33)22-44)26-19-32(36(46)42(3)21-26)40-34-20-27(14-16-38-34)39-37(47)48-23-24-8-5-4-6-9-24;1-33(2)21-7-8-23-18(13-21)10-12-35(28(23)37)26-6-4-5-22(24(26)17-36)19-14-25(29(38)34(3)16-19)32-27-15-20(30)9-11-31-27/h4-14,16,18-21,44H,15,17,22-23H2,1-3H3,(H2,38,39,40,47);4-9,11,13-16,36H,10,12,17H2,1-3H3,(H3,30,31,32).
What are the key properties of 2-[3-[5-[(4-amino-2-pyridinyl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-(dimethylamino)-3,4-dihydroisoquinolin-1-one;benzyl N-[2-[[5-[3-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-4-pyridinyl]carbamate?
2-[3-[5-[(4-amino-2-pyridinyl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-(dimethylamino)-3,4-dihydroisoquinolin-1-one;benzyl N-[2-[[5-[3-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-4-pyridinyl]carbamate has a molecular weight of 1155.33 g/mol, XLogP of 9.24, 15 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[(4-amino-2-pyridinyl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-6-(dimethylamino)-3,4-dihydroisoquinolin-1-one;benzyl N-[2-[[5-[3-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-4-pyridinyl]carbamate is sourced from PubChem (CID 158082079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).