1'-(1-oxo-3,4-dihydro-2H-isoquinoline-3-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one

C30H34N6O4 — CID 131920445

About 1'-(1-oxo-3,4-dihydro-2H-isoquinoline-3-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one

1'-(1-oxo-3,4-dihydro-2H-isoquinoline-3-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one (PubChem CID 131920445) has the molecular formula C30H34N6O4 and a molecular weight of 542.64 g/mol. Its IUPAC name is 1'-(1-oxo-3,4-dihydro-2H-isoquinoline-3-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one.

Molecular Properties

• Compound Name: 1'-(1-oxo-3,4-dihydro-2H-isoquinoline-3-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one
• PubChem CID: 131920445
• Molecular Formula: C30H34N6O4
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.26
• IUPAC Name: 1'-(1-oxo-3,4-dihydro-2H-isoquinoline-3-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one
• SMILES: O=C1NC(C(=O)N2CCC3(CC2)Cc2cn(nn2)CCCOc2ccc(cc2)CCNC3=O)Cc2ccccc21
• InChI: InChI=1S/C30H34N6O4/c37-27-25-5-2-1-4-22(25)18-26(32-27)28(38)35-15-11-30(12-16-35)19-23-20-36(34-33-23)14-3-17-40-24-8-6-21(7-9-24)10-13-31-29(30)39/h1-2,4-9,20,26H,3,10-19H2,(H,31,39)(H,32,37)
• InChIKey: PHBQLKSNBWJXLM-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1'-(1-oxo-3,4-dihydro-2H-isoquinoline-3-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one?

The IUPAC name of 1'-(1-oxo-3,4-dihydro-2H-isoquinoline-3-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one (CID 131920445) is 1'-(1-oxo-3,4-dihydro-2H-isoquinoline-3-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one.

What is the SMILES notation for 1'-(1-oxo-3,4-dihydro-2H-isoquinoline-3-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one?

The canonical SMILES for 1'-(1-oxo-3,4-dihydro-2H-isoquinoline-3-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one is O=C1NC(C(=O)N2CCC3(CC2)Cc2cn(nn2)CCCOc2ccc(cc2)CCNC3=O)Cc2ccccc21.

What is the InChIKey of 1'-(1-oxo-3,4-dihydro-2H-isoquinoline-3-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one?

The InChIKey is PHBQLKSNBWJXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O4/c37-27-25-5-2-1-4-22(25)18-26(32-27)28(38)35-15-11-30(12-16-35)19-23-20-36(34-33-23)14-3-17-40-24-8-6-21(7-9-24)10-13-31-29(30)39/h1-2,4-9,20,26H,3,10-19H2,(H,31,39)(H,32,37).

What are the key properties of 1'-(1-oxo-3,4-dihydro-2H-isoquinoline-3-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one?

1'-(1-oxo-3,4-dihydro-2H-isoquinoline-3-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one has a molecular weight of 542.64 g/mol, XLogP of 1.93, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(1-oxo-3,4-dihydro-2H-isoquinoline-3-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one is sourced from PubChem (CID 131920445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).