3-[(7S)-5-[[1-[5-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione

C43H45N7O6 — CID 170728360

About 3-[(7S)-5-[[1-[5-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione

3-[(7S)-5-[[1-[5-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione (PubChem CID 170728360) has the molecular formula C43H45N7O6 and a molecular weight of 755.88 g/mol. Its IUPAC name is 3-[(7S)-5-[[1-[5-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[(7S)-5-[[1-[5-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione
• PubChem CID: 170728360
• Molecular Formula: C43H45N7O6
• Molecular Weight: 755.88 g/mol
• Exact Mass: 755.34
• IUPAC Name: 3-[(7S)-5-[[1-[5-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc4c(cc3C2=O)OC[C@@H]2CN(CC3CCN(c5ncc([C@H]6c7ccc(O)cc7OC[C@H]6c6ccccc6)cn5)CC3)CCN42)C(=O)N1
• InChI: InChI=1S/C43H45N7O6/c51-31-6-7-32-37(17-31)56-25-34(27-4-2-1-3-5-27)40(32)29-19-44-43(45-20-29)48-12-10-26(11-13-48)21-47-14-15-49-30(23-47)24-55-38-18-33-28(16-36(38)49)22-50(42(33)54)35-8-9-39(52)46-41(35)53/h1-7,16-20,26,30,34-35,40,51H,8-15,21-25H2,(H,46,52,53)/t30-,34-,35?,40-/m0/s1
• InChIKey: ZLOPFKOIACXTPD-VCJJMIKJSA-N
• XLogP: 4.05
• TPSA: 140.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.88
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-5-[[1-[5-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione?

The IUPAC name of 3-[(7S)-5-[[1-[5-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione (CID 170728360) is 3-[(7S)-5-[[1-[5-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[(7S)-5-[[1-[5-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[(7S)-5-[[1-[5-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc4c(cc3C2=O)OC[C@@H]2CN(CC3CCN(c5ncc([C@H]6c7ccc(O)cc7OC[C@H]6c6ccccc6)cn5)CC3)CCN42)C(=O)N1.

What is the InChIKey of 3-[(7S)-5-[[1-[5-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione?

The InChIKey is ZLOPFKOIACXTPD-VCJJMIKJSA-N. The full InChI is InChI=1S/C43H45N7O6/c51-31-6-7-32-37(17-31)56-25-34(27-4-2-1-3-5-27)40(32)29-19-44-43(45-20-29)48-12-10-26(11-13-48)21-47-14-15-49-30(23-47)24-55-38-18-33-28(16-36(38)49)22-50(42(33)54)35-8-9-39(52)46-41(35)53/h1-7,16-20,26,30,34-35,40,51H,8-15,21-25H2,(H,46,52,53)/t30-,34-,35?,40-/m0/s1.

What are the key properties of 3-[(7S)-5-[[1-[5-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione?

3-[(7S)-5-[[1-[5-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione has a molecular weight of 755.88 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7S)-5-[[1-[5-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione is sourced from PubChem (CID 170728360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).