(4R)-4-methyl-1'-(4-methyl-3-oxoquinoxaline-2-carbonyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione

C30H35N5O5 — CID 133066821

About (4R)-4-methyl-1'-(4-methyl-3-oxoquinoxaline-2-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'-(4-methyl-3-oxoquinoxaline-2-carbonyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione (PubChem CID 133066821) has the molecular formula C30H35N5O5 and a molecular weight of 545.64 g/mol. Its IUPAC name is (4R)-4-methyl-1'-(4-methyl-3-oxoquinoxaline-2-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'-(4-methyl-3-oxoquinoxaline-2-carbonyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
• PubChem CID: 133066821
• Molecular Formula: C30H35N5O5
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.26
• IUPAC Name: (4R)-4-methyl-1'-(4-methyl-3-oxoquinoxaline-2-carbonyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
• SMILES: C[C@@H]1COc2ccccc2C(=O)NCCCCC2(CCN(C(=O)c3nc4ccccc4n(C)c3=O)CC2)C(=O)N1
• InChI: InChI=1S/C30H35N5O5/c1-20-19-40-24-12-6-3-9-21(24)26(36)31-16-8-7-13-30(29(39)32-20)14-17-35(18-15-30)28(38)25-27(37)34(2)23-11-5-4-10-22(23)33-25/h3-6,9-12,20H,7-8,13-19H2,1-2H3,(H,31,36)(H,32,39)/t20-/m1/s1
• InChIKey: PEBWEXGPWVZOJR-HXUWFJFHSA-N
• XLogP: 2.65
• TPSA: 122.63 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	545.64
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-1'-(4-methyl-3-oxoquinoxaline-2-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'-(4-methyl-3-oxoquinoxaline-2-carbonyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione (CID 133066821) is (4R)-4-methyl-1'-(4-methyl-3-oxoquinoxaline-2-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'-(4-methyl-3-oxoquinoxaline-2-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'-(4-methyl-3-oxoquinoxaline-2-carbonyl)spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione is C[C@@H]1COc2ccccc2C(=O)NCCCCC2(CCN(C(=O)c3nc4ccccc4n(C)c3=O)CC2)C(=O)N1.

What is the InChIKey of (4R)-4-methyl-1'-(4-methyl-3-oxoquinoxaline-2-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 PEBWEXGPWVZOJR-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H35N5O5/c1-20-19-40-24-12-6-3-9-21(24)26(36)31-16-8-7-13-30(29(39)32-20)14-17-35(18-15-30)28(38)25-27(37)34(2)23-11-5-4-10-22(23)33-25/h3-6,9-12,20H,7-8,13-19H2,1-2H3,(H,31,36)(H,32,39)/t20-/m1/s1.

What are the key properties of (4R)-4-methyl-1'-(4-methyl-3-oxoquinoxaline-2-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'-(4-methyl-3-oxoquinoxaline-2-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 545.64 g/mol, XLogP of 2.65, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-methyl-1'-(4-methyl-3-oxoquinoxaline-2-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 133066821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).