N-[1-[[(1R)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-hydroxyindol-3-yl]iminopyridine-3-carboxamide

C33H26N6O4 — CID 136695965

IUPACN-[1-[[(1R)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-hydroxyindol-3-yl]iminopyridine-3-carboxamide
SMILESO=C(/N=N/c1c(O)n(CN2CCc3ccccc3[C@@H]2CN2C(=O)c3ccccc3C2=O)c2ccccc12)c1cccnc1
InChIInChI=1S/C33H26N6O4/c40-30(22-9-7-16-34-18-22)36-35-29-26-13-5-6-14-27(26)39(33(29)43)20-37-17-15-21-8-1-2-10-23(21)28(37)19-38-31(41)24-11-3-4-12-25(24)32(38)42/h1-14,16,18,28,43H,15,17,19-20H2/b36-35+/t28-/m0/s1
InChIKeyITXAYJLXZRWHCD-ZGPTZUSQSA-N
MW570.61 g/mol
LogP5.52
Rot. Bonds6

About N-[1-[[(1R)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-hydroxyindol-3-yl]iminopyridine-3-carboxamide

N-[1-[[(1R)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-hydroxyindol-3-yl]iminopyridine-3-carboxamide (PubChem CID 136695965) has the molecular formula C33H26N6O4 and a molecular weight of 570.61 g/mol. Its IUPAC name is N-[1-[[(1R)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-hydroxyindol-3-yl]iminopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[[(1R)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-hydroxyindol-3-yl]iminopyridine-3-carboxamide
PubChem CID136695965
Molecular FormulaC33H26N6O4
Molecular Weight570.61 g/mol
Exact Mass570.20
IUPAC NameN-[1-[[(1R)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-hydroxyindol-3-yl]iminopyridine-3-carboxamide
SMILESO=C(/N=N/c1c(O)n(CN2CCc3ccccc3[C@@H]2CN2C(=O)c3ccccc3C2=O)c2ccccc12)c1cccnc1
InChIInChI=1S/C33H26N6O4/c40-30(22-9-7-16-34-18-22)36-35-29-26-13-5-6-14-27(26)39(33(29)43)20-37-17-15-21-8-1-2-10-23(21)28(37)19-38-31(41)24-11-3-4-12-25(24)32(38)42/h1-14,16,18,28,43H,15,17,19-20H2/b36-35+/t28-/m0/s1
InChIKeyITXAYJLXZRWHCD-ZGPTZUSQSA-N
XLogP5.52
TPSA120.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.61
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[1-[[(1R)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-hydroxyindol-3-yl]iminopyridine-3-carboxamide 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

N-[1-[[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-hydroxyindol-3-yl]imino-2-methylbenzamide
CID 1388991
N-[2-hydroxy-1-(piperidin-1-ium-1-ylmethyl)indol-3-yl]iminopyridine-3-carboxamide
CID 135848862
N-[2-hydroxy-1-[(2-pyridin-3-ylpiperidin-1-yl)methyl]indol-3-yl]iminobenzamide
CID 135652608
N-[5-bromo-2-hydroxy-1-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]indol-3-yl]iminopyridine-3-carboxamide
CID 135956121
N-[1-(azepan-1-ylmethyl)-2-hydroxyindol-3-yl]iminopyridine-4-carboxamide
CID 1366307
2-[[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
CID 871058
N-(2-hydroxy-1-propylindol-3-yl)iminobenzamide
CID 5030390
4-bromo-N-[2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]iminobenzamide
CID 135671924
N-[1-(azepan-1-ylmethyl)-2-hydroxyindol-3-yl]iminopyridine-2-carboxamide
CID 2024237
methyl 2-[2-hydroxy-3-[[2-(pyridine-3-carbonylamino)acetyl]diazenyl]indol-1-yl]acetate
CID 4203470
(2S)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 134559685
2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 3307826

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(1R)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-hydroxyindol-3-yl]iminopyridine-3-carboxamide?
The IUPAC name of N-[1-[[(1R)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-hydroxyindol-3-yl]iminopyridine-3-carboxamide (CID 136695965) is N-[1-[[(1R)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-hydroxyindol-3-yl]iminopyridine-3-carboxamide.
What is the SMILES notation for N-[1-[[(1R)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-hydroxyindol-3-yl]iminopyridine-3-carboxamide?
The canonical SMILES for N-[1-[[(1R)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-hydroxyindol-3-yl]iminopyridine-3-carboxamide is O=C(/N=N/c1c(O)n(CN2CCc3ccccc3[C@@H]2CN2C(=O)c3ccccc3C2=O)c2ccccc12)c1cccnc1.
What is the InChIKey of N-[1-[[(1R)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-hydroxyindol-3-yl]iminopyridine-3-carboxamide?
The InChIKey is ITXAYJLXZRWHCD-ZGPTZUSQSA-N. The full InChI is InChI=1S/C33H26N6O4/c40-30(22-9-7-16-34-18-22)36-35-29-26-13-5-6-14-27(26)39(33(29)43)20-37-17-15-21-8-1-2-10-23(21)28(37)19-38-31(41)24-11-3-4-12-25(24)32(38)42/h1-14,16,18,28,43H,15,17,19-20H2/b36-35+/t28-/m0/s1.
What are the key properties of N-[1-[[(1R)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-hydroxyindol-3-yl]iminopyridine-3-carboxamide?
N-[1-[[(1R)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-hydroxyindol-3-yl]iminopyridine-3-carboxamide has a molecular weight of 570.61 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(1R)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-hydroxyindol-3-yl]iminopyridine-3-carboxamide is sourced from PubChem (CID 136695965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).