propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[1-[methyl(pentan-3-yl)amino]butan-2-yl]-2,3-dihydroquinoxaline-1-carboxylate

C27H43N3O3 — CID 146340985

IUPACpropan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[1-[methyl(pentan-3-yl)amino]butan-2-yl]-2,3-dihydroquinoxaline-1-carboxylate
SMILESCCC(CN(C)C(CC)CC)c1ccc2c(c1)N(C(=O)OC(C)C)C[C@H](C)N2C(=O)C1CC1
InChIInChI=1S/C27H43N3O3/c1-8-20(17-28(7)23(9-2)10-3)22-13-14-24-25(15-22)29(27(32)33-18(4)5)16-19(6)30(24)26(31)21-11-12-21/h13-15,18-21,23H,8-12,16-17H2,1-7H3/t19-,20?/m0/s1
InChIKeyYWZHOJHCLDYJSB-XJDOXCRVSA-N
MW457.66 g/mol
LogP5.80
Rot. Bonds9

About propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[1-[methyl(pentan-3-yl)amino]butan-2-yl]-2,3-dihydroquinoxaline-1-carboxylate

propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[1-[methyl(pentan-3-yl)amino]butan-2-yl]-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 146340985) has the molecular formula C27H43N3O3 and a molecular weight of 457.66 g/mol. Its IUPAC name is propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[1-[methyl(pentan-3-yl)amino]butan-2-yl]-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[1-[methyl(pentan-3-yl)amino]butan-2-yl]-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID146340985
Molecular FormulaC27H43N3O3
Molecular Weight457.66 g/mol
Exact Mass457.33
IUPAC Namepropan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[1-[methyl(pentan-3-yl)amino]butan-2-yl]-2,3-dihydroquinoxaline-1-carboxylate
SMILESCCC(CN(C)C(CC)CC)c1ccc2c(c1)N(C(=O)OC(C)C)C[C@H](C)N2C(=O)C1CC1
InChIInChI=1S/C27H43N3O3/c1-8-20(17-28(7)23(9-2)10-3)22-13-14-24-25(15-22)29(27(32)33-18(4)5)16-19(6)30(24)26(31)21-11-12-21/h13-15,18-21,23H,8-12,16-17H2,1-7H3/t19-,20?/m0/s1
InChIKeyYWZHOJHCLDYJSB-XJDOXCRVSA-N
XLogP5.80
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.66
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[1-[methyl(pentan-3-yl)amino]butan-2-yl]-2,3-dihydroquinoxaline-1-carboxylate 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

propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-ethenylamino]butan-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 144846792
propan-2-yl (3S)-7-[1-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]propan-2-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118320858
propan-2-yl (3S)-7-[1-amino-3-(oxetan-3-ylmethylamino)propan-2-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118320838
propan-2-yl 4-acetyl-7-hex-5-en-3-yl-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123915519
propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[4-[methyl(2-oxobutyl)carbamoyl]phenyl]-2,3-dihydroquinoxaline-1-carboxylate
CID 160978888
[(3S)-7-[1-amino-2-[amino(methyl)amino]ethyl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-cyclopropylmethanone
CID 122526213
propan-2-yl 4-acetyl-3-methyl-7-[1-[methyl(2-oxobutyl)amino]pent-4-en-2-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 123167687
propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-(1-methyltriazolidin-4-yl)-2,3-dihydroquinoxaline-1-carboxylate
CID 139393696
propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[4-(3-hydroxyazetidine-1-carbonyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118080715
propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[1-(2-methylsulfonylethyl)-2,3-dihydropyrrol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 163598920
1-O-methyl 4-O-propan-2-yl (2S)-6-[1-amino-3-(tert-butylamino)propan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 118320934
propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118317877

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[1-[methyl(pentan-3-yl)amino]butan-2-yl]-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[1-[methyl(pentan-3-yl)amino]butan-2-yl]-2,3-dihydroquinoxaline-1-carboxylate (CID 146340985) is propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[1-[methyl(pentan-3-yl)amino]butan-2-yl]-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[1-[methyl(pentan-3-yl)amino]butan-2-yl]-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[1-[methyl(pentan-3-yl)amino]butan-2-yl]-2,3-dihydroquinoxaline-1-carboxylate is CCC(CN(C)C(CC)CC)c1ccc2c(c1)N(C(=O)OC(C)C)C[C@H](C)N2C(=O)C1CC1.
What is the InChIKey of propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[1-[methyl(pentan-3-yl)amino]butan-2-yl]-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is YWZHOJHCLDYJSB-XJDOXCRVSA-N. The full InChI is InChI=1S/C27H43N3O3/c1-8-20(17-28(7)23(9-2)10-3)22-13-14-24-25(15-22)29(27(32)33-18(4)5)16-19(6)30(24)26(31)21-11-12-21/h13-15,18-21,23H,8-12,16-17H2,1-7H3/t19-,20?/m0/s1.
What are the key properties of propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[1-[methyl(pentan-3-yl)amino]butan-2-yl]-2,3-dihydroquinoxaline-1-carboxylate?
propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[1-[methyl(pentan-3-yl)amino]butan-2-yl]-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 457.66 g/mol, XLogP of 5.80, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-[1-[methyl(pentan-3-yl)amino]butan-2-yl]-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 146340985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).