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(CC)N(C)CC(CC)C1=CC2=C(C=C1)N([C@H](CN2C(=O)OC(C)C)C)C(=O)C3CC3
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
MW457.60 g/mol
LogP5.30
Rot. Bonds10

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 457.60 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 Weight457.60 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(CC)N(C)CC(CC)C1=CC2=C(C=C1)N([C@H](CN2C(=O)OC(C)C)C)C(=O)C3CC3
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
XLogP5.30
TPSA53.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity661

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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(CC)N(C)CC(CC)C1=CC2=C(C=C1)N([C@H](CN2C(=O)OC(C)C)C)C(=O)C3CC3.
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 457.60 g/mol, XLogP of 5.30, 10 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).