[(1R)-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 67874038

IUPAC[(1R)-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
SMILESCC[C@@H](OC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OC(C)(C)C)c1cc2n(c(=O)c1C)Cc1cc3ccccc3nc1-2
InChIInChI=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
InChIKeyDULALWCCCSFJBI-UKILVPOCSA-N
MW543.62 g/mol
LogP4.59
Rot. Bonds7

About [(1R)-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

[(1R)-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 67874038) has the molecular formula C30H33N5O5 and a molecular weight of 543.62 g/mol. Its IUPAC name is [(1R)-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[(1R)-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 CID67874038
Molecular FormulaC30H33N5O5
Molecular Weight543.62 g/mol
Exact Mass543.25
IUPAC Name[(1R)-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
SMILESCC[C@@H](OC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OC(C)(C)C)c1cc2n(c(=O)c1C)Cc1cc3ccccc3nc1-2
InChIInChI=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
InChIKeyDULALWCCCSFJBI-UKILVPOCSA-N
XLogP4.59
TPSA128.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.62
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(1R)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-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 [(1R)-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 67874038) is [(1R)-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 [(1R)-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 [(1R)-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 CC[C@@H](OC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OC(C)(C)C)c1cc2n(c(=O)c1C)Cc1cc3ccccc3nc1-2.
What is the InChIKey of [(1R)-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-UKILVPOCSA-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 [(1R)-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?
[(1R)-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 [(1R)-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 67874038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).