N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[4-[[4-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoyl]-methylamino]butanoylamino]methyl]benzamide

C62H67N10O5+ — CID 45137157

IUPACN-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[4-[[4-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-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)=c1cc2c(cc1O3)=[N+](CC)C(C)(C)C=C2C
InChIInChI=1S/C62H66N10O5/c1-10-71-49-29-51-47(27-45(49)37(3)31-61(71,5)6)54(48-28-46-38(4)32-62(7,8)72(11-2)50(46)30-52(48)77-51)42-22-24-44(25-23-42)59(75)70(9)26-12-13-53(73)64-33-40-18-20-43(21-19-40)57(74)65-34-39-14-16-41(17-15-39)35-76-58-55-56(67-36-66-55)68-60(63)69-58/h14-25,27-32,36,63H,10-13,26,33-35H2,1-9H3,(H3,64,65,73,74,75)/p+1
InChIKeyWHSLXMBPWMBEGV-UHFFFAOYSA-O
MW1032.28 g/mol
LogP8.69
Rot. Bonds16

About N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[4-[[4-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoyl]-methylamino]butanoylamino]methyl]benzamide

N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[4-[[4-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoyl]-methylamino]butanoylamino]methyl]benzamide (PubChem CID 45137157) has the molecular formula C62H67N10O5+ and a molecular weight of 1032.28 g/mol. Its IUPAC name is N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[4-[[4-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-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-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoyl]-methylamino]butanoylamino]methyl]benzamide
PubChem CID45137157
Molecular FormulaC62H67N10O5+
Molecular Weight1032.28 g/mol
Exact Mass1031.53
IUPAC NameN-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[4-[[4-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-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)=c1cc2c(cc1O3)=[N+](CC)C(C)(C)C=C2C
InChIInChI=1S/C62H66N10O5/c1-10-71-49-29-51-47(27-45(49)37(3)31-61(71,5)6)54(48-28-46-38(4)32-62(7,8)72(11-2)50(46)30-52(48)77-51)42-22-24-44(25-23-42)59(75)70(9)26-12-13-53(73)64-33-40-18-20-43(21-19-40)57(74)65-34-39-14-16-41(17-15-39)35-76-58-55-56(67-36-66-55)68-60(63)69-58/h14-25,27-32,36,63H,10-13,26,33-35H2,1-9H3,(H3,64,65,73,74,75)/p+1
InChIKeyWHSLXMBPWMBEGV-UHFFFAOYSA-O
XLogP8.69
TPSA183.70 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001032.28
LogP ≤ 58.69
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[4-[[4-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoyl]-methylamino]butanoylamino]methyl]benzamide with MolForge

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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-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-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-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoyl]-methylamino]butanoylamino]methyl]benzamide (CID 45137157) is N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[4-[[4-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-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-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-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-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-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)=c1cc2c(cc1O3)=[N+](CC)C(C)(C)C=C2C.
What is the InChIKey of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[4-[[4-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoyl]-methylamino]butanoylamino]methyl]benzamide?
The InChIKey is WHSLXMBPWMBEGV-UHFFFAOYSA-O. The full InChI is InChI=1S/C62H66N10O5/c1-10-71-49-29-51-47(27-45(49)37(3)31-61(71,5)6)54(48-28-46-38(4)32-62(7,8)72(11-2)50(46)30-52(48)77-51)42-22-24-44(25-23-42)59(75)70(9)26-12-13-53(73)64-33-40-18-20-43(21-19-40)57(74)65-34-39-14-16-41(17-15-39)35-76-58-55-56(67-36-66-55)68-60(63)69-58/h14-25,27-32,36,63H,10-13,26,33-35H2,1-9H3,(H3,64,65,73,74,75)/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-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoyl]-methylamino]butanoylamino]methyl]benzamide?
N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[[4-[[4-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoyl]-methylamino]butanoylamino]methyl]benzamide has a molecular weight of 1032.28 g/mol, XLogP of 8.69, 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-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoyl]-methylamino]butanoylamino]methyl]benzamide is sourced from PubChem (CID 45137157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).