1'-[5-(oxolan-2-yl)thiophene-2-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

C29H35N5O4S — CID 131926767

About 1'-[5-(oxolan-2-yl)thiophene-2-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'-[5-(oxolan-2-yl)thiophene-2-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 131926767) has the molecular formula C29H35N5O4S and a molecular weight of 549.70 g/mol. Its IUPAC name is 1'-[5-(oxolan-2-yl)thiophene-2-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'-[5-(oxolan-2-yl)thiophene-2-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: 131926767
• Molecular Formula: C29H35N5O4S
• Molecular Weight: 549.70 g/mol
• Exact Mass: 549.24
• IUPAC Name: 1'-[5-(oxolan-2-yl)thiophene-2-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=C(c1ccc(C2CCCO2)s1)N1CCC2(CC1)Cc1cn(nn1)CCCOc1ccc(cc1)CCNC2=O
• InChI: InChI=1S/C29H35N5O4S/c35-27(26-9-8-25(39-26)24-3-1-17-38-24)33-15-11-29(12-16-33)19-22-20-34(32-31-22)14-2-18-37-23-6-4-21(5-7-23)10-13-30-28(29)36/h4-9,20,24H,1-3,10-19H2,(H,30,36)
• InChIKey: RPPANEZVGUQHFE-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.70
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1'-[5-(oxolan-2-yl)thiophene-2-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'-[5-(oxolan-2-yl)thiophene-2-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 131926767) is 1'-[5-(oxolan-2-yl)thiophene-2-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'-[5-(oxolan-2-yl)thiophene-2-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'-[5-(oxolan-2-yl)thiophene-2-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=C(c1ccc(C2CCCO2)s1)N1CCC2(CC1)Cc1cn(nn1)CCCOc1ccc(cc1)CCNC2=O.

What is the InChIKey of 1'-[5-(oxolan-2-yl)thiophene-2-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 RPPANEZVGUQHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O4S/c35-27(26-9-8-25(39-26)24-3-1-17-38-24)33-15-11-29(12-16-33)19-22-20-34(32-31-22)14-2-18-37-23-6-4-21(5-7-23)10-13-30-28(29)36/h4-9,20,24H,1-3,10-19H2,(H,30,36).

What are the key properties of 1'-[5-(oxolan-2-yl)thiophene-2-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'-[5-(oxolan-2-yl)thiophene-2-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 549.70 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[5-(oxolan-2-yl)thiophene-2-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 131926767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).