1-[5-(6-butyl-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl)-1H-imidazol-2-yl]butan-2-one

C29H28N4O2 — CID 135192903

About 1-[5-(6-butyl-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl)-1H-imidazol-2-yl]butan-2-one

1-[5-(6-butyl-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl)-1H-imidazol-2-yl]butan-2-one (PubChem CID 135192903) has the molecular formula C29H28N4O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 1-[5-(6-butyl-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl)-1H-imidazol-2-yl]butan-2-one.

Molecular Properties

• Compound Name: 1-[5-(6-butyl-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl)-1H-imidazol-2-yl]butan-2-one
• PubChem CID: 135192903
• Molecular Formula: C29H28N4O2
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.22
• IUPAC Name: 1-[5-(6-butyl-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl)-1H-imidazol-2-yl]butan-2-one
• SMILES: CCCCc1nc2c(ccc3cc4c(cc32)OCc2cc(-c3cnc(CC(=O)CC)[nH]3)ccc2-4)[nH]1
• InChI: InChI=1S/C29H28N4O2/c1-3-5-6-27-31-24-10-8-17-12-23-21-9-7-18(25-15-30-28(32-25)13-20(34)4-2)11-19(21)16-35-26(23)14-22(17)29(24)33-27/h7-12,14-15H,3-6,13,16H2,1-2H3,(H,30,32)(H,31,33)
• InChIKey: HAHLWDRPDUPKHN-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 83.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[5-(6-butyl-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl)-1H-imidazol-2-yl]butan-2-one?

The IUPAC name of 1-[5-(6-butyl-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl)-1H-imidazol-2-yl]butan-2-one (CID 135192903) is 1-[5-(6-butyl-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl)-1H-imidazol-2-yl]butan-2-one.

What is the SMILES notation for 1-[5-(6-butyl-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl)-1H-imidazol-2-yl]butan-2-one?

The canonical SMILES for 1-[5-(6-butyl-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl)-1H-imidazol-2-yl]butan-2-one is CCCCc1nc2c(ccc3cc4c(cc32)OCc2cc(-c3cnc(CC(=O)CC)[nH]3)ccc2-4)[nH]1.

What is the InChIKey of 1-[5-(6-butyl-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl)-1H-imidazol-2-yl]butan-2-one?

The InChIKey is HAHLWDRPDUPKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O2/c1-3-5-6-27-31-24-10-8-17-12-23-21-9-7-18(25-15-30-28(32-25)13-20(34)4-2)11-19(21)16-35-26(23)14-22(17)29(24)33-27/h7-12,14-15H,3-6,13,16H2,1-2H3,(H,30,32)(H,31,33).

What are the key properties of 1-[5-(6-butyl-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl)-1H-imidazol-2-yl]butan-2-one?

1-[5-(6-butyl-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl)-1H-imidazol-2-yl]butan-2-one has a molecular weight of 464.57 g/mol, XLogP of 6.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(6-butyl-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl)-1H-imidazol-2-yl]butan-2-one is sourced from PubChem (CID 135192903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).