N-formyl-4-[5-[[1-[5-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)pyrimidin-2-yl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]pentanamide

C44H49N7O6 — CID 170728587

About N-formyl-4-[5-[[1-[5-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)pyrimidin-2-yl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]pentanamide

N-formyl-4-[5-[[1-[5-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)pyrimidin-2-yl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]pentanamide (PubChem CID 170728587) has the molecular formula C44H49N7O6 and a molecular weight of 771.92 g/mol. Its IUPAC name is N-formyl-4-[5-[[1-[5-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)pyrimidin-2-yl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]pentanamide.

Molecular Properties

• Compound Name: N-formyl-4-[5-[[1-[5-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)pyrimidin-2-yl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]pentanamide
• PubChem CID: 170728587
• Molecular Formula: C44H49N7O6
• Molecular Weight: 771.92 g/mol
• Exact Mass: 771.37
• IUPAC Name: N-formyl-4-[5-[[1-[5-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)pyrimidin-2-yl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]pentanamide
• SMILES: CC(CCC(=O)NC=O)N1Cc2c(ccc3c2OCC2CN(CC4CCN(c5ncc(C6c7ccc(O)cc7OCC6c6ccccc6)cn5)CC4)CCN32)C1=O
• InChI: InChI=1S/C44H49N7O6/c1-28(7-12-40(54)47-27-52)51-24-36-34(43(51)55)10-11-38-42(36)57-25-32-23-48(17-18-50(32)38)22-29-13-15-49(16-14-29)44-45-20-31(21-46-44)41-35-9-8-33(53)19-39(35)56-26-37(41)30-5-3-2-4-6-30/h2-6,8-11,19-21,27-29,32,37,41,53H,7,12-18,22-26H2,1H3,(H,47,52,54)
• InChIKey: DEZHKBJZDGRQRU-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 140.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.92
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-formyl-4-[5-[[1-[5-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)pyrimidin-2-yl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]pentanamide?

The IUPAC name of N-formyl-4-[5-[[1-[5-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)pyrimidin-2-yl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]pentanamide (CID 170728587) is N-formyl-4-[5-[[1-[5-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)pyrimidin-2-yl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]pentanamide.

What is the SMILES notation for N-formyl-4-[5-[[1-[5-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)pyrimidin-2-yl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]pentanamide?

The canonical SMILES for N-formyl-4-[5-[[1-[5-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)pyrimidin-2-yl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]pentanamide is CC(CCC(=O)NC=O)N1Cc2c(ccc3c2OCC2CN(CC4CCN(c5ncc(C6c7ccc(O)cc7OCC6c6ccccc6)cn5)CC4)CCN32)C1=O.

What is the InChIKey of N-formyl-4-[5-[[1-[5-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)pyrimidin-2-yl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]pentanamide?

The InChIKey is DEZHKBJZDGRQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49N7O6/c1-28(7-12-40(54)47-27-52)51-24-36-34(43(51)55)10-11-38-42(36)57-25-32-23-48(17-18-50(32)38)22-29-13-15-49(16-14-29)44-45-20-31(21-46-44)41-35-9-8-33(53)19-39(35)56-26-37(41)30-5-3-2-4-6-30/h2-6,8-11,19-21,27-29,32,37,41,53H,7,12-18,22-26H2,1H3,(H,47,52,54).

What are the key properties of N-formyl-4-[5-[[1-[5-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)pyrimidin-2-yl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]pentanamide?

N-formyl-4-[5-[[1-[5-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)pyrimidin-2-yl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]pentanamide has a molecular weight of 771.92 g/mol, XLogP of 4.69, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-formyl-4-[5-[[1-[5-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)pyrimidin-2-yl]piperidin-4-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]pentanamide is sourced from PubChem (CID 170728587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).