6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropoxymethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one

C33H37N5O5 — CID 59216444

IUPAC6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropoxymethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one
SMILESCC(O)COCc1ccc(Nc2cc(-c3cccc(N4CCc5cc(N(C)C)ccc5C4=O)c3CO)cn(C)c2=O)nc1
InChIInChI=1S/C33H37N5O5/c1-21(40)19-43-20-22-8-11-31(34-16-22)35-29-15-24(17-37(4)33(29)42)26-6-5-7-30(28(26)18-39)38-13-12-23-14-25(36(2)3)9-10-27(23)32(38)41/h5-11,14-17,21,39-40H,12-13,18-20H2,1-4H3,(H,34,35)
InChIKeyCVBLVNKYHICTJX-UHFFFAOYSA-N
MW583.69 g/mol
LogP3.85
Rot. Bonds10

About 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropoxymethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one

6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropoxymethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 59216444) has the molecular formula C33H37N5O5 and a molecular weight of 583.69 g/mol. Its IUPAC name is 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropoxymethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropoxymethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one
PubChem CID59216444
Molecular FormulaC33H37N5O5
Molecular Weight583.69 g/mol
Exact Mass583.28
IUPAC Name6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropoxymethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one
SMILESCC(O)COCc1ccc(Nc2cc(-c3cccc(N4CCc5cc(N(C)C)ccc5C4=O)c3CO)cn(C)c2=O)nc1
InChIInChI=1S/C33H37N5O5/c1-21(40)19-43-20-22-8-11-31(34-16-22)35-29-15-24(17-37(4)33(29)42)26-6-5-7-30(28(26)18-39)38-13-12-23-14-25(36(2)3)9-10-27(23)32(38)41/h5-11,14-17,21,39-40H,12-13,18-20H2,1-4H3,(H,34,35)
InChIKeyCVBLVNKYHICTJX-UHFFFAOYSA-N
XLogP3.85
TPSA120.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.69
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropoxymethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropoxymethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one (CID 59216444) is 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropoxymethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropoxymethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropoxymethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one is CC(O)COCc1ccc(Nc2cc(-c3cccc(N4CCc5cc(N(C)C)ccc5C4=O)c3CO)cn(C)c2=O)nc1.
What is the InChIKey of 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropoxymethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is CVBLVNKYHICTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O5/c1-21(40)19-43-20-22-8-11-31(34-16-22)35-29-15-24(17-37(4)33(29)42)26-6-5-7-30(28(26)18-39)38-13-12-23-14-25(36(2)3)9-10-27(23)32(38)41/h5-11,14-17,21,39-40H,12-13,18-20H2,1-4H3,(H,34,35).
What are the key properties of 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropoxymethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one?
6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropoxymethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 583.69 g/mol, XLogP of 3.85, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-[[5-(2-hydroxypropoxymethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 59216444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).