2-[(4-methyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl)methyl]guanidine

C20H31N7O4 — CID 143643059

About 2-[(4-methyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl)methyl]guanidine

2-[(4-methyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl)methyl]guanidine (PubChem CID 143643059) has the molecular formula C20H31N7O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-[(4-methyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl)methyl]guanidine.

Molecular Properties

• Compound Name: 2-[(4-methyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl)methyl]guanidine
• PubChem CID: 143643059
• Molecular Formula: C20H31N7O4
• Molecular Weight: 433.51 g/mol
• Exact Mass: 433.24
• IUPAC Name: 2-[(4-methyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl)methyl]guanidine
• SMILES: CC1COc2ccccc2CCCNC(=O)C(CN=C(N)N)NC(=O)CNC(=O)CN1
• InChI: InChI=1S/C20H31N7O4/c1-13-12-31-16-7-3-2-5-14(16)6-4-8-23-19(30)15(9-26-20(21)22)27-18(29)11-25-17(28)10-24-13/h2-3,5,7,13,15,24H,4,6,8-12H2,1H3,(H,23,30)(H,25,28)(H,27,29)(H4,21,22,26)
• InChIKey: ALNJAHUOJYEVBC-UHFFFAOYSA-N
• XLogP: -2.02
• TPSA: 172.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.51
LogP ≤ 5	-2.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl)methyl]guanidine?

The IUPAC name of 2-[(4-methyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl)methyl]guanidine (CID 143643059) is 2-[(4-methyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl)methyl]guanidine.

What is the SMILES notation for 2-[(4-methyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl)methyl]guanidine?

The canonical SMILES for 2-[(4-methyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl)methyl]guanidine is CC1COc2ccccc2CCCNC(=O)C(CN=C(N)N)NC(=O)CNC(=O)CN1.

What is the InChIKey of 2-[(4-methyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl)methyl]guanidine?

The InChIKey is ALNJAHUOJYEVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O4/c1-13-12-31-16-7-3-2-5-14(16)6-4-8-23-19(30)15(9-26-20(21)22)27-18(29)11-25-17(28)10-24-13/h2-3,5,7,13,15,24H,4,6,8-12H2,1H3,(H,23,30)(H,25,28)(H,27,29)(H4,21,22,26).

What are the key properties of 2-[(4-methyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl)methyl]guanidine?

2-[(4-methyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl)methyl]guanidine has a molecular weight of 433.51 g/mol, XLogP of -2.02, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl)methyl]guanidine is sourced from PubChem (CID 143643059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).