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

C35H29N5O4 — CID 1388991

IUPACN-[1-[[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-hydroxyindol-3-yl]imino-2-methylbenzamide
SMILESCc1ccccc1C(=O)/N=N/c1c(O)n(CN2CCc3ccccc3[C@H]2CN2C(=O)c3ccccc3C2=O)c2ccccc12
InChIInChI=1S/C35H29N5O4/c1-22-10-2-4-12-24(22)32(41)37-36-31-28-16-8-9-17-29(28)40(35(31)44)21-38-19-18-23-11-3-5-13-25(23)30(38)20-39-33(42)26-14-6-7-15-27(26)34(39)43/h2-17,30,44H,18-21H2,1H3/b37-36+/t30-/m1/s1
InChIKeyHSZMLOQMYFUGJI-MPGLDREASA-N
MW583.65 g/mol
LogP6.43
Rot. Bonds6

About 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

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 (PubChem CID 1388991) has the molecular formula C35H29N5O4 and a molecular weight of 583.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[1-[[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-hydroxyindol-3-yl]imino-2-methylbenzamide
PubChem CID1388991
Molecular FormulaC35H29N5O4
Molecular Weight583.65 g/mol
Exact Mass583.22
IUPAC NameN-[1-[[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-2-hydroxyindol-3-yl]imino-2-methylbenzamide
SMILESCc1ccccc1C(=O)/N=N/c1c(O)n(CN2CCc3ccccc3[C@H]2CN2C(=O)c3ccccc3C2=O)c2ccccc12
InChIInChI=1S/C35H29N5O4/c1-22-10-2-4-12-24(22)32(41)37-36-31-28-16-8-9-17-29(28)40(35(31)44)21-38-19-18-23-11-3-5-13-25(23)30(38)20-39-33(42)26-14-6-7-15-27(26)34(39)43/h2-17,30,44H,18-21H2,1H3/b37-36+/t30-/m1/s1
InChIKeyHSZMLOQMYFUGJI-MPGLDREASA-N
XLogP6.43
TPSA107.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.65
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

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
methyl 2-[2-hydroxy-3-[(2-methylbenzoyl)diazenyl]indol-1-yl]acetate
CID 135604079
2-[[(1R)-2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
CID 2005939
2-[[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
CID 871058
methyl 3-[[2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-1,5-dimethylindole-2-carboxylate
CID 1397042
N-[2-hydroxy-1-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-2-methoxybenzamide
CID 136806368
2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
CID 2920708
N-[1-(azepan-1-ium-1-ylmethyl)-2-hydroxyindol-3-yl]imino-2-bromobenzamide
CID 2311216
cyclohexane;1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;formic acid
CID 161462755
N-[1-(azepan-1-ylmethyl)-2-hydroxyindol-3-yl]iminopyridine-2-carboxamide
CID 2024237
2-[1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 3307826
(2S)-2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 134559685

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1C(=O)/N=N/c1c(O)n(CN2CCc3ccccc3[C@H]2CN2C(=O)c3ccccc3C2=O)c2ccccc12.
What is the InChIKey of 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?
The InChIKey is HSZMLOQMYFUGJI-MPGLDREASA-N. The full InChI is InChI=1S/C35H29N5O4/c1-22-10-2-4-12-24(22)32(41)37-36-31-28-16-8-9-17-29(28)40(35(31)44)21-38-19-18-23-11-3-5-13-25(23)30(38)20-39-33(42)26-14-6-7-15-27(26)34(39)43/h2-17,30,44H,18-21H2,1H3/b37-36+/t30-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 583.65 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 1388991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).