methyl 4-[[2-amino-3-(2,4,6-trimethylphenyl)propanoyl]amino]-6-(2,3-dihydro-1H-inden-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C33H39N3O3 — CID 134338609

IUPACmethyl 4-[[2-amino-3-(2,4,6-trimethylphenyl)propanoyl]amino]-6-(2,3-dihydro-1H-inden-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1CCC(NC(=O)C(N)Cc2c(C)cc(C)cc2C)c2cc(CC3Cc4ccccc4C3)ccc21
InChIInChI=1S/C33H39N3O3/c1-20-13-21(2)27(22(3)14-20)19-29(34)32(37)35-30-11-12-36(33(38)39-4)31-10-9-23(18-28(30)31)15-24-16-25-7-5-6-8-26(25)17-24/h5-10,13-14,18,24,29-30H,11-12,15-17,19,34H2,1-4H3,(H,35,37)
InChIKeyHQOLVLWMEJGUKV-UHFFFAOYSA-N
MW525.69 g/mol
LogP5.27
Rot. Bonds6

About methyl 4-[[2-amino-3-(2,4,6-trimethylphenyl)propanoyl]amino]-6-(2,3-dihydro-1H-inden-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

methyl 4-[[2-amino-3-(2,4,6-trimethylphenyl)propanoyl]amino]-6-(2,3-dihydro-1H-inden-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 134338609) has the molecular formula C33H39N3O3 and a molecular weight of 525.69 g/mol. Its IUPAC name is methyl 4-[[2-amino-3-(2,4,6-trimethylphenyl)propanoyl]amino]-6-(2,3-dihydro-1H-inden-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-amino-3-(2,4,6-trimethylphenyl)propanoyl]amino]-6-(2,3-dihydro-1H-inden-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID134338609
Molecular FormulaC33H39N3O3
Molecular Weight525.69 g/mol
Exact Mass525.30
IUPAC Namemethyl 4-[[2-amino-3-(2,4,6-trimethylphenyl)propanoyl]amino]-6-(2,3-dihydro-1H-inden-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1CCC(NC(=O)C(N)Cc2c(C)cc(C)cc2C)c2cc(CC3Cc4ccccc4C3)ccc21
InChIInChI=1S/C33H39N3O3/c1-20-13-21(2)27(22(3)14-20)19-29(34)32(37)35-30-11-12-36(33(38)39-4)31-10-9-23(18-28(30)31)15-24-16-25-7-5-6-8-26(25)17-24/h5-10,13-14,18,24,29-30H,11-12,15-17,19,34H2,1-4H3,(H,35,37)
InChIKeyHQOLVLWMEJGUKV-UHFFFAOYSA-N
XLogP5.27
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[2-amino-3-(2,4,6-trimethylphenyl)propanoyl]amino]-6-(2,3-dihydro-1H-inden-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Related Compounds

2-amino-N-[6-(2,3-dihydro-1H-inden-2-ylmethyl)-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 134345261
methyl (4R)-6-(2,3-dihydro-1H-inden-2-ylmethyl)-4-[[(2S)-7-hydroxy-9-methyl-2,5-dihydro-1H-3-benzazepine-2-carbonyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 142306765
(2S)-N-[(4R)-1-acetyl-6-(naphthalen-1-ylmethyl)-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 122195960
N-(1-acetyl-6-phenyl-3,4-dihydro-2H-quinolin-4-yl)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 134345126
(2S)-2-amino-N-[(4R)-1-benzoyl-6-benzyl-3,4-dihydro-2H-quinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 155524593
2-amino-N-[6-[(5-hydroxy-2,3-dihydro-1H-inden-2-yl)methyl]-1,2,3,4-tetrahydroquinolin-4-yl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 134345245
(2S)-2-amino-N-[(4R)-7-benzyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-yl]-3-(2,4,6-trimethylphenyl)propanamide
CID 134338774
(2S)-2-amino-N-[(1R)-7-benzyl-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(2,4,6-trimethylphenyl)propanamide
CID 134338824
(2S)-2-amino-N-[(4R)-6-benzyl-8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2,4,6-trimethylphenyl)propanamide
CID 134338768
(2S)-2-amino-N-[(4R)-7-benzyl-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2,4,6-trimethylphenyl)propanamide
CID 134338725
2-amino-N-[6-[(3-methylphenyl)methyl]-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2,4,6-trimethylphenyl)propanamide
CID 134338649
(2S)-N-[(4R)-1-acetyl-6-benzyl-8-propyl-3,4-dihydro-2H-quinolin-4-yl]-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 134345137

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-amino-3-(2,4,6-trimethylphenyl)propanoyl]amino]-6-(2,3-dihydro-1H-inden-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of methyl 4-[[2-amino-3-(2,4,6-trimethylphenyl)propanoyl]amino]-6-(2,3-dihydro-1H-inden-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 134338609) is methyl 4-[[2-amino-3-(2,4,6-trimethylphenyl)propanoyl]amino]-6-(2,3-dihydro-1H-inden-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for methyl 4-[[2-amino-3-(2,4,6-trimethylphenyl)propanoyl]amino]-6-(2,3-dihydro-1H-inden-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for methyl 4-[[2-amino-3-(2,4,6-trimethylphenyl)propanoyl]amino]-6-(2,3-dihydro-1H-inden-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)N1CCC(NC(=O)C(N)Cc2c(C)cc(C)cc2C)c2cc(CC3Cc4ccccc4C3)ccc21.
What is the InChIKey of methyl 4-[[2-amino-3-(2,4,6-trimethylphenyl)propanoyl]amino]-6-(2,3-dihydro-1H-inden-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is HQOLVLWMEJGUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O3/c1-20-13-21(2)27(22(3)14-20)19-29(34)32(37)35-30-11-12-36(33(38)39-4)31-10-9-23(18-28(30)31)15-24-16-25-7-5-6-8-26(25)17-24/h5-10,13-14,18,24,29-30H,11-12,15-17,19,34H2,1-4H3,(H,35,37).
What are the key properties of methyl 4-[[2-amino-3-(2,4,6-trimethylphenyl)propanoyl]amino]-6-(2,3-dihydro-1H-inden-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
methyl 4-[[2-amino-3-(2,4,6-trimethylphenyl)propanoyl]amino]-6-(2,3-dihydro-1H-inden-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 525.69 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-amino-3-(2,4,6-trimethylphenyl)propanoyl]amino]-6-(2,3-dihydro-1H-inden-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 134338609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).