[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R,4S)-7-chloro-4-(5-oxo-1-phenyl-2H-pyrrol-4-yl)-1,2,3,4-tetrahydroquinoline-2-carboxylate

C27H29ClN2O5 — CID 11049330

About [(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R,4S)-7-chloro-4-(5-oxo-1-phenyl-2H-pyrrol-4-yl)-1,2,3,4-tetrahydroquinoline-2-carboxylate

[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R,4S)-7-chloro-4-(5-oxo-1-phenyl-2H-pyrrol-4-yl)-1,2,3,4-tetrahydroquinoline-2-carboxylate (PubChem CID 11049330) has the molecular formula C27H29ClN2O5 and a molecular weight of 496.99 g/mol. Its IUPAC name is [(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R,4S)-7-chloro-4-(5-oxo-1-phenyl-2H-pyrrol-4-yl)-1,2,3,4-tetrahydroquinoline-2-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R,4S)-7-chloro-4-(5-oxo-1-phenyl-2H-pyrrol-4-yl)-1,2,3,4-tetrahydroquinoline-2-carboxylate
• PubChem CID: 11049330
• Molecular Formula: C27H29ClN2O5
• Molecular Weight: 496.99 g/mol
• Exact Mass: 496.18
• IUPAC Name: [(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R,4S)-7-chloro-4-(5-oxo-1-phenyl-2H-pyrrol-4-yl)-1,2,3,4-tetrahydroquinoline-2-carboxylate
• SMILES: C[C@@H](OC(=O)[C@H]1C[C@H](C2=CCN(c3ccccc3)C2=O)c2ccc(Cl)cc2N1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H29ClN2O5/c1-16(25(32)35-27(2,3)4)34-26(33)23-15-21(19-11-10-17(28)14-22(19)29-23)20-12-13-30(24(20)31)18-8-6-5-7-9-18/h5-12,14,16,21,23,29H,13,15H2,1-4H3/t16-,21+,23-/m1/s1
• InChIKey: HLIBDVOYDSGTCR-XORNHQRDSA-N
• XLogP: 4.85
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.99
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R,4S)-7-chloro-4-(5-oxo-1-phenyl-2H-pyrrol-4-yl)-1,2,3,4-tetrahydroquinoline-2-carboxylate?

The IUPAC name of [(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R,4S)-7-chloro-4-(5-oxo-1-phenyl-2H-pyrrol-4-yl)-1,2,3,4-tetrahydroquinoline-2-carboxylate (CID 11049330) is [(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R,4S)-7-chloro-4-(5-oxo-1-phenyl-2H-pyrrol-4-yl)-1,2,3,4-tetrahydroquinoline-2-carboxylate.

What is the SMILES notation for [(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R,4S)-7-chloro-4-(5-oxo-1-phenyl-2H-pyrrol-4-yl)-1,2,3,4-tetrahydroquinoline-2-carboxylate?

The canonical SMILES for [(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R,4S)-7-chloro-4-(5-oxo-1-phenyl-2H-pyrrol-4-yl)-1,2,3,4-tetrahydroquinoline-2-carboxylate is C[C@@H](OC(=O)[C@H]1C[C@H](C2=CCN(c3ccccc3)C2=O)c2ccc(Cl)cc2N1)C(=O)OC(C)(C)C.

What is the InChIKey of [(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R,4S)-7-chloro-4-(5-oxo-1-phenyl-2H-pyrrol-4-yl)-1,2,3,4-tetrahydroquinoline-2-carboxylate?

The InChIKey is HLIBDVOYDSGTCR-XORNHQRDSA-N. The full InChI is InChI=1S/C27H29ClN2O5/c1-16(25(32)35-27(2,3)4)34-26(33)23-15-21(19-11-10-17(28)14-22(19)29-23)20-12-13-30(24(20)31)18-8-6-5-7-9-18/h5-12,14,16,21,23,29H,13,15H2,1-4H3/t16-,21+,23-/m1/s1.

What are the key properties of [(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R,4S)-7-chloro-4-(5-oxo-1-phenyl-2H-pyrrol-4-yl)-1,2,3,4-tetrahydroquinoline-2-carboxylate?

[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R,4S)-7-chloro-4-(5-oxo-1-phenyl-2H-pyrrol-4-yl)-1,2,3,4-tetrahydroquinoline-2-carboxylate has a molecular weight of 496.99 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R,4S)-7-chloro-4-(5-oxo-1-phenyl-2H-pyrrol-4-yl)-1,2,3,4-tetrahydroquinoline-2-carboxylate is sourced from PubChem (CID 11049330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).