1-(8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl)propyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C30H33N5O5 — CID 67874035

About 1-(8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl)propyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

1-(8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl)propyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 67874035) has the molecular formula C30H33N5O5 and a molecular weight of 543.62 g/mol. Its IUPAC name is 1-(8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl)propyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: 1-(8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl)propyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 67874035
• Molecular Formula: C30H33N5O5
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.25
• IUPAC Name: 1-(8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl)propyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: CCC(OC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OC(C)(C)C)c1cc2n(c(=O)c1C)Cc1cc3ccccc3nc1-2
• InChI: InChI=1S/C30H33N5O5/c1-6-25(39-28(37)23(12-20-14-31-16-32-20)34-29(38)40-30(3,4)5)21-13-24-26-19(15-35(24)27(36)17(21)2)11-18-9-7-8-10-22(18)33-26/h7-11,13-14,16,23,25H,6,12,15H2,1-5H3,(H,31,32)(H,34,38)/t23-,25?/m0/s1
• InChIKey: DULALWCCCSFJBI-LFQPHHBNSA-N
• XLogP: 4.59
• TPSA: 128.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl)propyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of 1-(8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl)propyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 67874035) is 1-(8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl)propyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for 1-(8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl)propyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for 1-(8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl)propyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCC(OC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OC(C)(C)C)c1cc2n(c(=O)c1C)Cc1cc3ccccc3nc1-2.

What is the InChIKey of 1-(8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl)propyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is DULALWCCCSFJBI-LFQPHHBNSA-N. The full InChI is InChI=1S/C30H33N5O5/c1-6-25(39-28(37)23(12-20-14-31-16-32-20)34-29(38)40-30(3,4)5)21-13-24-26-19(15-35(24)27(36)17(21)2)11-18-9-7-8-10-22(18)33-26/h7-11,13-14,16,23,25H,6,12,15H2,1-5H3,(H,31,32)(H,34,38)/t23-,25?/m0/s1.

What are the key properties of 1-(8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl)propyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

1-(8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl)propyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 543.62 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(8-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl)propyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 67874035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).