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-methylbenzamide

C60H61NO4 — CID 159728450

IUPACN-[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-methylbenzamide
SMILESCCCCOc1ccc(C2(c3ccc(OCCCC)cc3)C=Cc3c4c(c5cc(NC(=O)c6ccc(C)cc6)ccc5c3O2)-c2ccc(-c3ccccc3)cc2C4(CCC)CCC)cc1
InChIInChI=1S/C60H61NO4/c1-6-10-37-63-48-27-22-45(23-28-48)60(46-24-29-49(30-25-46)64-38-11-7-2)36-33-52-56-55(51-31-21-44(42-15-13-12-14-16-42)39-54(51)59(56,34-8-3)35-9-4)53-40-47(26-32-50(53)57(52)65-60)61-58(62)43-19-17-41(5)18-20-43/h12-33,36,39-40H,6-11,34-35,37-38H2,1-5H3,(H,61,62)
InChIKeyNAXSZQMUTPJALQ-UHFFFAOYSA-N
MW860.15 g/mol
LogP15.64
Rot. Bonds17

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-methylbenzamide

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-methylbenzamide (PubChem CID 159728450) has the molecular formula C60H61NO4 and a molecular weight of 860.15 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-methylbenzamide.

Molecular Properties

Compound NameN-[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-methylbenzamide
PubChem CID159728450
Molecular FormulaC60H61NO4
Molecular Weight860.15 g/mol
Exact Mass859.46
IUPAC NameN-[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-methylbenzamide
SMILESCCCCOc1ccc(C2(c3ccc(OCCCC)cc3)C=Cc3c4c(c5cc(NC(=O)c6ccc(C)cc6)ccc5c3O2)-c2ccc(-c3ccccc3)cc2C4(CCC)CCC)cc1
InChIInChI=1S/C60H61NO4/c1-6-10-37-63-48-27-22-45(23-28-48)60(46-24-29-49(30-25-46)64-38-11-7-2)36-33-52-56-55(51-31-21-44(42-15-13-12-14-16-42)39-54(51)59(56,34-8-3)35-9-4)53-40-47(26-32-50(53)57(52)65-60)61-58(62)43-19-17-41(5)18-20-43/h12-33,36,39-40H,6-11,34-35,37-38H2,1-5H3,(H,61,62)
InChIKeyNAXSZQMUTPJALQ-UHFFFAOYSA-N
XLogP15.64
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.15
LogP ≤ 515.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
N-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-18,21,21-trimethyl-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]benzamide
CID 158610740
N-[4-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21-methyl-21-(2,2,2-trifluoroethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide
CID 90007756
N-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-5-phenyl-10-(trifluoromethyl)-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-17-yl]phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide
CID 87229230
18-[9,9-bis(2-ethylhexyl)fluoren-2-yl]-5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 88531926
5-(4-butoxyphenyl)-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene
CID 90343313
2-[2-[4-(10,11-dimethoxy-21,21-dimethyl-5,18-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 59700347
N-[4-[5-(4-butoxyphenyl)-9,11-dichloro-18-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-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-17-yl]phenyl]-4-[4-(3-propyloctyl)phenyl]benzamide
CID 139326740
dimethyl 8-[4-[[4-(4-pentylcyclohexyl)benzoyl]amino]phenyl]-2,2-diphenylbenzo[h]chromene-5,6-dicarboxylate
CID 90407215
5-(4-bromophenyl)-5-(4-methoxyphenyl)-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene
CID 169306975
N-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-17-yl]-3-(trifluoromethyl)phenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide
CID 87229138
[14-(4-butoxyphenyl)-14-(4-methoxyphenyl)-6,9,9-trimethyl-15-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3(8),4,6,11(16),12,18(23),19,21,24-undecaen-22-yl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
CID 160949384

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-methylbenzamide?
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-methylbenzamide (CID 159728450) 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-methylbenzamide.
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-methylbenzamide?
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-methylbenzamide is CCCCOc1ccc(C2(c3ccc(OCCCC)cc3)C=Cc3c4c(c5cc(NC(=O)c6ccc(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-methylbenzamide?
The InChIKey is NAXSZQMUTPJALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H61NO4/c1-6-10-37-63-48-27-22-45(23-28-48)60(46-24-29-49(30-25-46)64-38-11-7-2)36-33-52-56-55(51-31-21-44(42-15-13-12-14-16-42)39-54(51)59(56,34-8-3)35-9-4)53-40-47(26-32-50(53)57(52)65-60)61-58(62)43-19-17-41(5)18-20-43/h12-33,36,39-40H,6-11,34-35,37-38H2,1-5H3,(H,61,62).
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-methylbenzamide?
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-methylbenzamide has a molecular weight of 860.15 g/mol, XLogP of 15.64, 17 rotatable bonds, 1 hydrogen bond donors, and 4 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-methylbenzamide is sourced from PubChem (CID 159728450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).