N-[5,5-bis(4-butoxyphenyl)-18-phenyl-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-11-yl]-4-(dimethylamino)benzamide

C61H64N2O4 — CID 156560556

About N-[5,5-bis(4-butoxyphenyl)-18-phenyl-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-11-yl]-4-(dimethylamino)benzamide

N-[5,5-bis(4-butoxyphenyl)-18-phenyl-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-11-yl]-4-(dimethylamino)benzamide (PubChem CID 156560556) has the molecular formula C61H64N2O4 and a molecular weight of 889.19 g/mol. Its IUPAC name is N-[5,5-bis(4-butoxyphenyl)-18-phenyl-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-11-yl]-4-(dimethylamino)benzamide.

Molecular Properties

• Compound Name: N-[5,5-bis(4-butoxyphenyl)-18-phenyl-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-11-yl]-4-(dimethylamino)benzamide
• PubChem CID: 156560556
• Molecular Formula: C61H64N2O4
• Molecular Weight: 889.19 g/mol
• Exact Mass: 888.49
• IUPAC Name: N-[5,5-bis(4-butoxyphenyl)-18-phenyl-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-11-yl]-4-(dimethylamino)benzamide
• SMILES: CCCCOc1ccc(C2(c3ccc(OCCCC)cc3)C=Cc3c4c(c5cc(NC(=O)c6ccc(N(C)C)cc6)ccc5c3O2)-c2ccc(-c3ccccc3)cc2C4(CCC)CCC)cc1
• InChI: InChI=1S/C61H64N2O4/c1-7-11-38-65-49-28-21-45(22-29-49)61(46-23-30-50(31-24-46)66-39-12-8-2)37-34-53-57-56(52-32-20-44(42-16-14-13-15-17-42)40-55(52)60(57,35-9-3)36-10-4)54-41-47(25-33-51(54)58(53)67-61)62-59(64)43-18-26-48(27-19-43)63(5)6/h13-34,37,40-41H,7-12,35-36,38-39H2,1-6H3,(H,62,64)
• InChIKey: JSCPNSCGXAEQNU-UHFFFAOYSA-N
• XLogP: 15.40
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.19
LogP ≤ 5	15.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5,5-bis(4-butoxyphenyl)-18-phenyl-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-11-yl]-4-(dimethylamino)benzamide?

The IUPAC name of N-[5,5-bis(4-butoxyphenyl)-18-phenyl-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-11-yl]-4-(dimethylamino)benzamide (CID 156560556) is N-[5,5-bis(4-butoxyphenyl)-18-phenyl-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-11-yl]-4-(dimethylamino)benzamide.

What is the SMILES notation for N-[5,5-bis(4-butoxyphenyl)-18-phenyl-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-11-yl]-4-(dimethylamino)benzamide?

The canonical SMILES for N-[5,5-bis(4-butoxyphenyl)-18-phenyl-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-11-yl]-4-(dimethylamino)benzamide is CCCCOc1ccc(C2(c3ccc(OCCCC)cc3)C=Cc3c4c(c5cc(NC(=O)c6ccc(N(C)C)cc6)ccc5c3O2)-c2ccc(-c3ccccc3)cc2C4(CCC)CCC)cc1.

What is the InChIKey of N-[5,5-bis(4-butoxyphenyl)-18-phenyl-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-11-yl]-4-(dimethylamino)benzamide?

The InChIKey is JSCPNSCGXAEQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H64N2O4/c1-7-11-38-65-49-28-21-45(22-29-49)61(46-23-30-50(31-24-46)66-39-12-8-2)37-34-53-57-56(52-32-20-44(42-16-14-13-15-17-42)40-55(52)60(57,35-9-3)36-10-4)54-41-47(25-33-51(54)58(53)67-61)62-59(64)43-18-26-48(27-19-43)63(5)6/h13-34,37,40-41H,7-12,35-36,38-39H2,1-6H3,(H,62,64).

What are the key properties of N-[5,5-bis(4-butoxyphenyl)-18-phenyl-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-11-yl]-4-(dimethylamino)benzamide?

N-[5,5-bis(4-butoxyphenyl)-18-phenyl-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-11-yl]-4-(dimethylamino)benzamide has a molecular weight of 889.19 g/mol, XLogP of 15.40, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5,5-bis(4-butoxyphenyl)-18-phenyl-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-11-yl]-4-(dimethylamino)benzamide is sourced from PubChem (CID 156560556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).