2-(2-methylphenyl)propyl N-[4-cyano-3-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]phenyl]carbamate

C31H31N5O4 — CID 143711633

IUPAC2-(2-methylphenyl)propyl N-[4-cyano-3-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]phenyl]carbamate
SMILESCc1ccccc1C(C)COC(=O)Nc1ccc(C#N)c(CN(C)C(=O)CNc2ccc3cc[nH]c(=O)c3c2)c1
InChIInChI=1S/C31H31N5O4/c1-20-6-4-5-7-27(20)21(2)19-40-31(39)35-26-11-9-23(16-32)24(14-26)18-36(3)29(37)17-34-25-10-8-22-12-13-33-30(38)28(22)15-25/h4-15,21,34H,17-19H2,1-3H3,(H,33,38)(H,35,39)
InChIKeyVLTQRIVDQWCJPJ-UHFFFAOYSA-N
MW537.62 g/mol
LogP5.13
Rot. Bonds9

About 2-(2-methylphenyl)propyl N-[4-cyano-3-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]phenyl]carbamate

2-(2-methylphenyl)propyl N-[4-cyano-3-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]phenyl]carbamate (PubChem CID 143711633) has the molecular formula C31H31N5O4 and a molecular weight of 537.62 g/mol. Its IUPAC name is 2-(2-methylphenyl)propyl N-[4-cyano-3-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Name2-(2-methylphenyl)propyl N-[4-cyano-3-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]phenyl]carbamate
PubChem CID143711633
Molecular FormulaC31H31N5O4
Molecular Weight537.62 g/mol
Exact Mass537.24
IUPAC Name2-(2-methylphenyl)propyl N-[4-cyano-3-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]phenyl]carbamate
SMILESCc1ccccc1C(C)COC(=O)Nc1ccc(C#N)c(CN(C)C(=O)CNc2ccc3cc[nH]c(=O)c3c2)c1
InChIInChI=1S/C31H31N5O4/c1-20-6-4-5-7-27(20)21(2)19-40-31(39)35-26-11-9-23(16-32)24(14-26)18-36(3)29(37)17-34-25-10-8-22-12-13-33-30(38)28(22)15-25/h4-15,21,34H,17-19H2,1-3H3,(H,33,38)(H,35,39)
InChIKeyVLTQRIVDQWCJPJ-UHFFFAOYSA-N
XLogP5.13
TPSA127.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.62
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-(2-methylphenyl)propyl N-[4-cyano-3-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]phenyl]carbamate with MolForge

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Related Compounds

4-fluoro-3-[2-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]-4-[2-(2-methylphenyl)propoxycarbonylamino]phenyl]benzoic acid
CID 143711529
(4S)-N-[4-bromo-3-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]phenyl]-4-(2-methylphenyl)pentanamide
CID 143711492
methyl 2-[3-methyl-4-[(2R)-1-[[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyloxy]propan-2-yl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetate
CID 59315193
cyclopropanol;ethanol;2-[4-[(2R)-1-[[4-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid
CID 143711551
2-[4-[(2R)-1-[[4-imidazol-1-yl-3-(methylaminomethyl)phenyl]carbamoyloxy]propan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid
CID 59315031
[4-[(2R)-1-[[4-fluoro-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]-3-methylphenyl]boronic acid
CID 59315037
methyl 2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetate
CID 59315581
cyclopropanol;2-[3,5-dimethyl-4-[2-[[4-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]ethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid;formaldehyde
CID 143711496
(4S)-N-[4-(difluoromethoxy)-3-[[[2-[(6-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)amino]acetyl]-methylamino]methyl]phenyl]-4-(2-methylphenyl)pentanamide
CID 70293171
2-[4-[(1R)-2-[[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]-1-methoxyethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid
CID 59315480
CID 89069700
CID 89069700
N-[[5-amino-2-(2-oxopiperidin-1-yl)phenyl]methyl]-2-[4-[(2R)-1-hydroxypropan-2-yl]-3-methylphenyl]-N-methyl-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetamide
CID 59315341

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)propyl N-[4-cyano-3-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]phenyl]carbamate?
The IUPAC name of 2-(2-methylphenyl)propyl N-[4-cyano-3-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]phenyl]carbamate (CID 143711633) is 2-(2-methylphenyl)propyl N-[4-cyano-3-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]phenyl]carbamate.
What is the SMILES notation for 2-(2-methylphenyl)propyl N-[4-cyano-3-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]phenyl]carbamate?
The canonical SMILES for 2-(2-methylphenyl)propyl N-[4-cyano-3-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]phenyl]carbamate is Cc1ccccc1C(C)COC(=O)Nc1ccc(C#N)c(CN(C)C(=O)CNc2ccc3cc[nH]c(=O)c3c2)c1.
What is the InChIKey of 2-(2-methylphenyl)propyl N-[4-cyano-3-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]phenyl]carbamate?
The InChIKey is VLTQRIVDQWCJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O4/c1-20-6-4-5-7-27(20)21(2)19-40-31(39)35-26-11-9-23(16-32)24(14-26)18-36(3)29(37)17-34-25-10-8-22-12-13-33-30(38)28(22)15-25/h4-15,21,34H,17-19H2,1-3H3,(H,33,38)(H,35,39).
What are the key properties of 2-(2-methylphenyl)propyl N-[4-cyano-3-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]phenyl]carbamate?
2-(2-methylphenyl)propyl N-[4-cyano-3-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]phenyl]carbamate has a molecular weight of 537.62 g/mol, XLogP of 5.13, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)propyl N-[4-cyano-3-[[methyl-[2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]amino]methyl]phenyl]carbamate is sourced from PubChem (CID 143711633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).