1-[5-[3-(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylurea

C28H32N4O4 — CID 57424134

IUPAC1-[5-[3-(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylurea
SMILESCNC(=O)Nc1cc(-c2cccc(N3CCc4cc(C(C)(C)C)ccc4C3=O)c2CO)cn(C)c1=O
InChIInChI=1S/C28H32N4O4/c1-28(2,3)19-9-10-21-17(13-19)11-12-32(25(21)34)24-8-6-7-20(22(24)16-33)18-14-23(30-27(36)29-4)26(35)31(5)15-18/h6-10,13-15,33H,11-12,16H2,1-5H3,(H2,29,30,36)
InChIKeyINNMODKPNWHKFX-UHFFFAOYSA-N
MW488.59 g/mol
LogP3.80
Rot. Bonds4

About 1-[5-[3-(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylurea

1-[5-[3-(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylurea (PubChem CID 57424134) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is 1-[5-[3-(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylurea.

Molecular Properties

Compound Name1-[5-[3-(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylurea
PubChem CID57424134
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Name1-[5-[3-(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylurea
SMILESCNC(=O)Nc1cc(-c2cccc(N3CCc4cc(C(C)(C)C)ccc4C3=O)c2CO)cn(C)c1=O
InChIInChI=1S/C28H32N4O4/c1-28(2,3)19-9-10-21-17(13-19)11-12-32(25(21)34)24-8-6-7-20(22(24)16-33)18-14-23(30-27(36)29-4)26(35)31(5)15-18/h6-10,13-15,33H,11-12,16H2,1-5H3,(H2,29,30,36)
InChIKeyINNMODKPNWHKFX-UHFFFAOYSA-N
XLogP3.80
TPSA103.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[5-[3-(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylurea 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

6-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one
CID 57473390
6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-(1H-imidazol-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one
CID 44548490
6-(dimethylamino)-2-[3-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one
CID 90891250
6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[5-[[6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one
CID 44548805
6-tert-butyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydro-2,7-naphthyridin-1-one
CID 78324339
8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one
CID 46945371
8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 59548549
2-[[6-[[5-[3-[6-(dimethylamino)-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]oxy]-N,N-dimethylacetamide
CID 59216468
8-tert-butyl-4-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one
CID 46945182
6-(dimethylamino)-2-[3-[5-[[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4-dihydroisoquinolin-1-one
CID 59216539
6-[ethyl(methyl)amino]-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-yl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]phenyl]-3,4-dihydroisoquinolin-1-one
CID 44547386
7-tert-butyl-3-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2H-1,3-benzoxazin-4-one
CID 70845074

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylurea?
The IUPAC name of 1-[5-[3-(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylurea (CID 57424134) is 1-[5-[3-(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylurea.
What is the SMILES notation for 1-[5-[3-(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylurea?
The canonical SMILES for 1-[5-[3-(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylurea is CNC(=O)Nc1cc(-c2cccc(N3CCc4cc(C(C)(C)C)ccc4C3=O)c2CO)cn(C)c1=O.
What is the InChIKey of 1-[5-[3-(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylurea?
The InChIKey is INNMODKPNWHKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-28(2,3)19-9-10-21-17(13-19)11-12-32(25(21)34)24-8-6-7-20(22(24)16-33)18-14-23(30-27(36)29-4)26(35)31(5)15-18/h6-10,13-15,33H,11-12,16H2,1-5H3,(H2,29,30,36).
What are the key properties of 1-[5-[3-(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylurea?
1-[5-[3-(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylurea has a molecular weight of 488.59 g/mol, XLogP of 3.80, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-(6-tert-butyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]-3-methylurea is sourced from PubChem (CID 57424134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).