1-(19-methyl-14-oxo-3-propyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl)-3-(4-methylphenyl)urea

C31H30N6O2 — CID 46836237

About 1-(19-methyl-14-oxo-3-propyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl)-3-(4-methylphenyl)urea

1-(19-methyl-14-oxo-3-propyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl)-3-(4-methylphenyl)urea (PubChem CID 46836237) has the molecular formula C31H30N6O2 and a molecular weight of 518.62 g/mol. Its IUPAC name is 1-(19-methyl-14-oxo-3-propyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl)-3-(4-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-(19-methyl-14-oxo-3-propyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl)-3-(4-methylphenyl)urea
• PubChem CID: 46836237
• Molecular Formula: C31H30N6O2
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.24
• IUPAC Name: 1-(19-methyl-14-oxo-3-propyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl)-3-(4-methylphenyl)urea
• SMILES: CCCn1c2ccc(NC(=O)Nc3ccc(C)cc3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
• InChI: InChI=1S/C31H30N6O2/c1-4-13-37-25-12-9-19(34-31(39)33-18-7-5-17(2)6-8-18)14-21(25)27-22-15-32-30(38)28(22)26-20(29(27)37)10-11-24-23(26)16-36(3)35-24/h5-9,12,14,16H,4,10-11,13,15H2,1-3H3,(H,32,38)(H2,33,34,39)
• InChIKey: KWGWZBHPJDFIBF-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 92.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(19-methyl-14-oxo-3-propyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl)-3-(4-methylphenyl)urea?

The IUPAC name of 1-(19-methyl-14-oxo-3-propyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl)-3-(4-methylphenyl)urea (CID 46836237) is 1-(19-methyl-14-oxo-3-propyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl)-3-(4-methylphenyl)urea.

What is the SMILES notation for 1-(19-methyl-14-oxo-3-propyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl)-3-(4-methylphenyl)urea?

The canonical SMILES for 1-(19-methyl-14-oxo-3-propyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl)-3-(4-methylphenyl)urea is CCCn1c2ccc(NC(=O)Nc3ccc(C)cc3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3.

What is the InChIKey of 1-(19-methyl-14-oxo-3-propyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl)-3-(4-methylphenyl)urea?

The InChIKey is KWGWZBHPJDFIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O2/c1-4-13-37-25-12-9-19(34-31(39)33-18-7-5-17(2)6-8-18)14-21(25)27-22-15-32-30(38)28(22)26-20(29(27)37)10-11-24-23(26)16-36(3)35-24/h5-9,12,14,16H,4,10-11,13,15H2,1-3H3,(H,32,38)(H2,33,34,39).

What are the key properties of 1-(19-methyl-14-oxo-3-propyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl)-3-(4-methylphenyl)urea?

1-(19-methyl-14-oxo-3-propyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl)-3-(4-methylphenyl)urea has a molecular weight of 518.62 g/mol, XLogP of 5.90, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(19-methyl-14-oxo-3-propyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-7-yl)-3-(4-methylphenyl)urea is sourced from PubChem (CID 46836237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).