(2R,5S)-4-[[1-[4-[1-cyclopropyl-2-[4-(4-nitrophenoxy)carbonyloxyphenyl]-3-(oxan-2-yloxy)propan-2-yl]-6-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)quinazolin-2-yl]piperidin-4-yl]methyl]-2,5-dimethylpiperazine-1-carboxylic acid

C52H61N7O11 — CID 174207519

About (2R,5S)-4-[[1-[4-[1-cyclopropyl-2-[4-(4-nitrophenoxy)carbonyloxyphenyl]-3-(oxan-2-yloxy)propan-2-yl]-6-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)quinazolin-2-yl]piperidin-4-yl]methyl]-2,5-dimethylpiperazine-1-carboxylic acid

(2R,5S)-4-[[1-[4-[1-cyclopropyl-2-[4-(4-nitrophenoxy)carbonyloxyphenyl]-3-(oxan-2-yloxy)propan-2-yl]-6-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)quinazolin-2-yl]piperidin-4-yl]methyl]-2,5-dimethylpiperazine-1-carboxylic acid (PubChem CID 174207519) has the molecular formula C52H61N7O11 and a molecular weight of 960.10 g/mol. Its IUPAC name is (2R,5S)-4-[[1-[4-[1-cyclopropyl-2-[4-(4-nitrophenoxy)carbonyloxyphenyl]-3-(oxan-2-yloxy)propan-2-yl]-6-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)quinazolin-2-yl]piperidin-4-yl]methyl]-2,5-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R,5S)-4-[[1-[4-[1-cyclopropyl-2-[4-(4-nitrophenoxy)carbonyloxyphenyl]-3-(oxan-2-yloxy)propan-2-yl]-6-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)quinazolin-2-yl]piperidin-4-yl]methyl]-2,5-dimethylpiperazine-1-carboxylic acid
• PubChem CID: 174207519
• Molecular Formula: C52H61N7O11
• Molecular Weight: 960.10 g/mol
• Exact Mass: 959.44
• IUPAC Name: (2R,5S)-4-[[1-[4-[1-cyclopropyl-2-[4-(4-nitrophenoxy)carbonyloxyphenyl]-3-(oxan-2-yloxy)propan-2-yl]-6-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)quinazolin-2-yl]piperidin-4-yl]methyl]-2,5-dimethylpiperazine-1-carboxylic acid
• SMILES: COc1cc(=O)n(C)cc1-c1ccc2nc(N3CCC(CN4C[C@@H](C)N(C(=O)O)C[C@@H]4C)CC3)nc(C(COC3CCCCO3)(CC3CC3)c3ccc(OC(=O)Oc4ccc([N+](=O)[O-])cc4)cc3)c2c1
• InChI: InChI=1S/C52H61N7O11/c1-33-29-58(50(61)62)34(2)28-57(33)30-36-20-22-56(23-21-36)49-53-44-19-10-37(43-31-55(3)46(60)26-45(43)66-4)25-42(44)48(54-49)52(27-35-8-9-35,32-68-47-7-5-6-24-67-47)38-11-15-40(16-12-38)69-51(63)70-41-17-13-39(14-18-41)59(64)65/h10-19,25-26,31,33-36,47H,5-9,20-24,27-30,32H2,1-4H3,(H,61,62)/t33-,34+,47?,52?/m0/s1
• InChIKey: RDGZMJLGPPRGOV-KRIBDGDASA-N
• XLogP: 8.41
• TPSA: 201.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.10
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-4-[[1-[4-[1-cyclopropyl-2-[4-(4-nitrophenoxy)carbonyloxyphenyl]-3-(oxan-2-yloxy)propan-2-yl]-6-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)quinazolin-2-yl]piperidin-4-yl]methyl]-2,5-dimethylpiperazine-1-carboxylic acid?

The IUPAC name of (2R,5S)-4-[[1-[4-[1-cyclopropyl-2-[4-(4-nitrophenoxy)carbonyloxyphenyl]-3-(oxan-2-yloxy)propan-2-yl]-6-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)quinazolin-2-yl]piperidin-4-yl]methyl]-2,5-dimethylpiperazine-1-carboxylic acid (CID 174207519) is (2R,5S)-4-[[1-[4-[1-cyclopropyl-2-[4-(4-nitrophenoxy)carbonyloxyphenyl]-3-(oxan-2-yloxy)propan-2-yl]-6-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)quinazolin-2-yl]piperidin-4-yl]methyl]-2,5-dimethylpiperazine-1-carboxylic acid.

What is the SMILES notation for (2R,5S)-4-[[1-[4-[1-cyclopropyl-2-[4-(4-nitrophenoxy)carbonyloxyphenyl]-3-(oxan-2-yloxy)propan-2-yl]-6-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)quinazolin-2-yl]piperidin-4-yl]methyl]-2,5-dimethylpiperazine-1-carboxylic acid?

The canonical SMILES for (2R,5S)-4-[[1-[4-[1-cyclopropyl-2-[4-(4-nitrophenoxy)carbonyloxyphenyl]-3-(oxan-2-yloxy)propan-2-yl]-6-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)quinazolin-2-yl]piperidin-4-yl]methyl]-2,5-dimethylpiperazine-1-carboxylic acid is COc1cc(=O)n(C)cc1-c1ccc2nc(N3CCC(CN4C[C@@H](C)N(C(=O)O)C[C@@H]4C)CC3)nc(C(COC3CCCCO3)(CC3CC3)c3ccc(OC(=O)Oc4ccc([N+](=O)[O-])cc4)cc3)c2c1.

What is the InChIKey of (2R,5S)-4-[[1-[4-[1-cyclopropyl-2-[4-(4-nitrophenoxy)carbonyloxyphenyl]-3-(oxan-2-yloxy)propan-2-yl]-6-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)quinazolin-2-yl]piperidin-4-yl]methyl]-2,5-dimethylpiperazine-1-carboxylic acid?

The InChIKey is RDGZMJLGPPRGOV-KRIBDGDASA-N. The full InChI is InChI=1S/C52H61N7O11/c1-33-29-58(50(61)62)34(2)28-57(33)30-36-20-22-56(23-21-36)49-53-44-19-10-37(43-31-55(3)46(60)26-45(43)66-4)25-42(44)48(54-49)52(27-35-8-9-35,32-68-47-7-5-6-24-67-47)38-11-15-40(16-12-38)69-51(63)70-41-17-13-39(14-18-41)59(64)65/h10-19,25-26,31,33-36,47H,5-9,20-24,27-30,32H2,1-4H3,(H,61,62)/t33-,34+,47?,52?/m0/s1.

What are the key properties of (2R,5S)-4-[[1-[4-[1-cyclopropyl-2-[4-(4-nitrophenoxy)carbonyloxyphenyl]-3-(oxan-2-yloxy)propan-2-yl]-6-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)quinazolin-2-yl]piperidin-4-yl]methyl]-2,5-dimethylpiperazine-1-carboxylic acid?

(2R,5S)-4-[[1-[4-[1-cyclopropyl-2-[4-(4-nitrophenoxy)carbonyloxyphenyl]-3-(oxan-2-yloxy)propan-2-yl]-6-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)quinazolin-2-yl]piperidin-4-yl]methyl]-2,5-dimethylpiperazine-1-carboxylic acid has a molecular weight of 960.10 g/mol, XLogP of 8.41, 15 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-4-[[1-[4-[1-cyclopropyl-2-[4-(4-nitrophenoxy)carbonyloxyphenyl]-3-(oxan-2-yloxy)propan-2-yl]-6-(4-methoxy-1-methyl-6-oxo-3-pyridinyl)quinazolin-2-yl]piperidin-4-yl]methyl]-2,5-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 174207519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).