N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[4-[[4-(6,20-diethyl-7,7,9,11,17,19,19-heptamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,12,15,17,21-octaen-13-yl)benzoyl]-methylamino]butanoylamino]methyl]benzamide

C63H71N10O5+ — CID 90730619

IUPACN-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[4-[[4-(6,20-diethyl-7,7,9,11,17,19,19-heptamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,12,15,17,21-octaen-13-yl)benzoyl]-methylamino]butanoylamino]methyl]benzamide
SMILESCCN1c2cc3c(cc2C(C)=CC1(C)C)C(c1ccc(C(=O)N(C)CCCC(=O)NCc2ccc(C(=O)NCc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)cc2)cc1)=C1C(=CC2=[N+](CC)C(C)(C)C=C(C)C2C1C)O3
InChIInChI=1S/C63H70N10O5/c1-11-72-48-29-50-47(28-46(48)37(3)31-62(72,6)7)55(54-39(5)53-38(4)32-63(8,9)73(12-2)49(53)30-51(54)78-50)43-23-25-45(26-24-43)60(76)71(10)27-13-14-52(74)65-33-41-19-21-44(22-20-41)58(75)66-34-40-15-17-42(18-16-40)35-77-59-56-57(68-36-67-56)69-61(64)70-59/h15-26,28-32,36,39,53,64H,11-14,27,33-35H2,1-10H3,(H3,65,66,74,75,76)/p+1
InChIKeyYIWLRDBZYAPSQM-UHFFFAOYSA-O
MW1048.33 g/mol
LogP10.19
Rot. Bonds16

About N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[4-[[4-(6,20-diethyl-7,7,9,11,17,19,19-heptamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,12,15,17,21-octaen-13-yl)benzoyl]-methylamino]butanoylamino]methyl]benzamide

N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[4-[[4-(6,20-diethyl-7,7,9,11,17,19,19-heptamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,12,15,17,21-octaen-13-yl)benzoyl]-methylamino]butanoylamino]methyl]benzamide (PubChem CID 90730619) has the molecular formula C63H71N10O5+ and a molecular weight of 1048.33 g/mol. Its IUPAC name is N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[4-[[4-(6,20-diethyl-7,7,9,11,17,19,19-heptamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,12,15,17,21-octaen-13-yl)benzoyl]-methylamino]butanoylamino]methyl]benzamide.

Molecular Properties

Compound NameN-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[4-[[4-(6,20-diethyl-7,7,9,11,17,19,19-heptamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,12,15,17,21-octaen-13-yl)benzoyl]-methylamino]butanoylamino]methyl]benzamide
PubChem CID90730619
Molecular FormulaC63H71N10O5+
Molecular Weight1048.33 g/mol
Exact Mass1047.56
IUPAC NameN-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[4-[[4-(6,20-diethyl-7,7,9,11,17,19,19-heptamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,12,15,17,21-octaen-13-yl)benzoyl]-methylamino]butanoylamino]methyl]benzamide
SMILESCCN1c2cc3c(cc2C(C)=CC1(C)C)C(c1ccc(C(=O)N(C)CCCC(=O)NCc2ccc(C(=O)NCc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)cc2)cc1)=C1C(=CC2=[N+](CC)C(C)(C)C=C(C)C2C1C)O3
InChIInChI=1S/C63H70N10O5/c1-11-72-48-29-50-47(28-46(48)37(3)31-62(72,6)7)55(54-39(5)53-38(4)32-63(8,9)73(12-2)49(53)30-51(54)78-50)43-23-25-45(26-24-43)60(76)71(10)27-13-14-52(74)65-33-41-19-21-44(22-20-41)58(75)66-34-40-15-17-42(18-16-40)35-77-59-56-57(68-36-67-56)69-61(64)70-59/h15-26,28-32,36,39,53,64H,11-14,27,33-35H2,1-10H3,(H3,65,66,74,75,76)/p+1
InChIKeyYIWLRDBZYAPSQM-UHFFFAOYSA-O
XLogP10.19
TPSA183.70 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001048.33
LogP ≤ 510.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[4-[[4-(6,20-diethyl-7,7,9,11,17,19,19-heptamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,12,15,17,21-octaen-13-yl)benzoyl]-methylamino]butanoylamino]methyl]benzamide with MolForge

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Related Compounds

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CID 46881515
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide
CID 46881565
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-[3-(dimethylamino)propyl]-3,4-dihydro-2H-chromene-6-carboxamide
CID 46881566
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CID 57747308
4-[4-[2-(4-Cyanoanilino)-9-methyl-purin-6-yl]oxy-3,5-dimethyl-phenyl]-3-fluoro-benzamide
CID 57747326
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide
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CID 67062500
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-methyl-N-(2-phenylethyl)-3,4-dihydro-2H-chromene-6-carboxamide
CID 67062527

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[4-[[4-(6,20-diethyl-7,7,9,11,17,19,19-heptamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,12,15,17,21-octaen-13-yl)benzoyl]-methylamino]butanoylamino]methyl]benzamide?
The IUPAC name of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[4-[[4-(6,20-diethyl-7,7,9,11,17,19,19-heptamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,12,15,17,21-octaen-13-yl)benzoyl]-methylamino]butanoylamino]methyl]benzamide (CID 90730619) is N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[4-[[4-(6,20-diethyl-7,7,9,11,17,19,19-heptamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,12,15,17,21-octaen-13-yl)benzoyl]-methylamino]butanoylamino]methyl]benzamide.
What is the SMILES notation for N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[4-[[4-(6,20-diethyl-7,7,9,11,17,19,19-heptamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,12,15,17,21-octaen-13-yl)benzoyl]-methylamino]butanoylamino]methyl]benzamide?
The canonical SMILES for N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[4-[[4-(6,20-diethyl-7,7,9,11,17,19,19-heptamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,12,15,17,21-octaen-13-yl)benzoyl]-methylamino]butanoylamino]methyl]benzamide is CCN1c2cc3c(cc2C(C)=CC1(C)C)C(c1ccc(C(=O)N(C)CCCC(=O)NCc2ccc(C(=O)NCc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)cc2)cc1)=C1C(=CC2=[N+](CC)C(C)(C)C=C(C)C2C1C)O3.
What is the InChIKey of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[4-[[4-(6,20-diethyl-7,7,9,11,17,19,19-heptamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,12,15,17,21-octaen-13-yl)benzoyl]-methylamino]butanoylamino]methyl]benzamide?
The InChIKey is YIWLRDBZYAPSQM-UHFFFAOYSA-O. The full InChI is InChI=1S/C63H70N10O5/c1-11-72-48-29-50-47(28-46(48)37(3)31-62(72,6)7)55(54-39(5)53-38(4)32-63(8,9)73(12-2)49(53)30-51(54)78-50)43-23-25-45(26-24-43)60(76)71(10)27-13-14-52(74)65-33-41-19-21-44(22-20-41)58(75)66-34-40-15-17-42(18-16-40)35-77-59-56-57(68-36-67-56)69-61(64)70-59/h15-26,28-32,36,39,53,64H,11-14,27,33-35H2,1-10H3,(H3,65,66,74,75,76)/p+1.
What are the key properties of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[4-[[4-(6,20-diethyl-7,7,9,11,17,19,19-heptamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,12,15,17,21-octaen-13-yl)benzoyl]-methylamino]butanoylamino]methyl]benzamide?
N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[4-[[4-(6,20-diethyl-7,7,9,11,17,19,19-heptamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,12,15,17,21-octaen-13-yl)benzoyl]-methylamino]butanoylamino]methyl]benzamide has a molecular weight of 1048.33 g/mol, XLogP of 10.19, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[4-[[4-(6,20-diethyl-7,7,9,11,17,19,19-heptamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,12,15,17,21-octaen-13-yl)benzoyl]-methylamino]butanoylamino]methyl]benzamide is sourced from PubChem (CID 90730619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).