(4R)-4-methyl-1'-(1-propylbenzimidazole-5-carbonyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione

C31H39N5O4 — CID 133070601

About (4R)-4-methyl-1'-(1-propylbenzimidazole-5-carbonyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione

(4R)-4-methyl-1'-(1-propylbenzimidazole-5-carbonyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione (PubChem CID 133070601) has the molecular formula C31H39N5O4 and a molecular weight of 545.68 g/mol. Its IUPAC name is (4R)-4-methyl-1'-(1-propylbenzimidazole-5-carbonyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione.

Molecular Properties

• Compound Name: (4R)-4-methyl-1'-(1-propylbenzimidazole-5-carbonyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
• PubChem CID: 133070601
• Molecular Formula: C31H39N5O4
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.30
• IUPAC Name: (4R)-4-methyl-1'-(1-propylbenzimidazole-5-carbonyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
• SMILES: CCCn1cnc2cc(C(=O)N3CCC4(CCCCNC(=O)c5ccccc5OC[C@@H](C)NC4=O)CC3)ccc21
• InChI: InChI=1S/C31H39N5O4/c1-3-16-36-21-33-25-19-23(10-11-26(25)36)29(38)35-17-13-31(14-18-35)12-6-7-15-32-28(37)24-8-4-5-9-27(24)40-20-22(2)34-30(31)39/h4-5,8-11,19,21-22H,3,6-7,12-18,20H2,1-2H3,(H,32,37)(H,34,39)/t22-/m1/s1
• InChIKey: BZEXRRAJURIBPU-JOCHJYFZSA-N
• XLogP: 4.17
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-1'-(1-propylbenzimidazole-5-carbonyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione?

The IUPAC name of (4R)-4-methyl-1'-(1-propylbenzimidazole-5-carbonyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione (CID 133070601) is (4R)-4-methyl-1'-(1-propylbenzimidazole-5-carbonyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione.

What is the SMILES notation for (4R)-4-methyl-1'-(1-propylbenzimidazole-5-carbonyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione?

The canonical SMILES for (4R)-4-methyl-1'-(1-propylbenzimidazole-5-carbonyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione is CCCn1cnc2cc(C(=O)N3CCC4(CCCCNC(=O)c5ccccc5OC[C@@H](C)NC4=O)CC3)ccc21.

What is the InChIKey of (4R)-4-methyl-1'-(1-propylbenzimidazole-5-carbonyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione?

The InChIKey is BZEXRRAJURIBPU-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H39N5O4/c1-3-16-36-21-33-25-19-23(10-11-26(25)36)29(38)35-17-13-31(14-18-35)12-6-7-15-32-28(37)24-8-4-5-9-27(24)40-20-22(2)34-30(31)39/h4-5,8-11,19,21-22H,3,6-7,12-18,20H2,1-2H3,(H,32,37)(H,34,39)/t22-/m1/s1.

What are the key properties of (4R)-4-methyl-1'-(1-propylbenzimidazole-5-carbonyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione?

(4R)-4-methyl-1'-(1-propylbenzimidazole-5-carbonyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione has a molecular weight of 545.68 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-methyl-1'-(1-propylbenzimidazole-5-carbonyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione is sourced from PubChem (CID 133070601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).