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]amino]butanoylamino]methyl]benzamide

C61H65N10O5+ — CID 89078159

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]amino]butanoylamino]methyl]benzamide
SMILESCCN1c2cc3c(cc2C(C)=CC1(C)C)C(c1ccc(C(=O)NCCCC(=O)NCc2ccc(C(=O)NCc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)cc2)cc1)=c1cc2c(cc1O3)=[N+](CC)C(C)(C)C=C2C
InChIInChI=1S/C61H64N10O5/c1-9-70-48-28-50-46(26-44(48)36(3)30-60(70,5)6)53(47-27-45-37(4)31-61(7,8)71(10-2)49(45)29-51(47)76-50)41-21-23-43(24-22-41)56(73)63-25-11-12-52(72)64-32-39-17-19-42(20-18-39)57(74)65-33-38-13-15-40(16-14-38)34-75-58-54-55(67-35-66-54)68-59(62)69-58/h13-24,26-31,35,62-63H,9-12,25,32-34H2,1-8H3,(H3,64,65,72,73,74)/p+1
InChIKeyKLDZRTQZJMVWFN-UHFFFAOYSA-O
MW1018.26 g/mol
LogP8.35
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]amino]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]amino]butanoylamino]methyl]benzamide (PubChem CID 89078159) has the molecular formula C61H65N10O5+ and a molecular weight of 1018.26 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]amino]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]amino]butanoylamino]methyl]benzamide
PubChem CID89078159
Molecular FormulaC61H65N10O5+
Molecular Weight1018.26 g/mol
Exact Mass1017.51
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]amino]butanoylamino]methyl]benzamide
SMILESCCN1c2cc3c(cc2C(C)=CC1(C)C)C(c1ccc(C(=O)NCCCC(=O)NCc2ccc(C(=O)NCc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)cc2)cc1)=c1cc2c(cc1O3)=[N+](CC)C(C)(C)C=C2C
InChIInChI=1S/C61H64N10O5/c1-9-70-48-28-50-46(26-44(48)36(3)30-60(70,5)6)53(47-27-45-37(4)31-61(7,8)71(10-2)49(45)29-51(47)76-50)41-21-23-43(24-22-41)56(73)63-25-11-12-52(72)64-32-39-17-19-42(20-18-39)57(74)65-33-38-13-15-40(16-14-38)34-75-58-54-55(67-35-66-54)68-59(62)69-58/h13-24,26-31,35,62-63H,9-12,25,32-34H2,1-8H3,(H3,64,65,72,73,74)/p+1
InChIKeyKLDZRTQZJMVWFN-UHFFFAOYSA-O
XLogP8.35
TPSA192.49 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001018.26
LogP ≤ 58.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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]amino]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]amino]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]amino]butanoylamino]methyl]benzamide (CID 89078159) 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]amino]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]amino]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]amino]butanoylamino]methyl]benzamide is CCN1c2cc3c(cc2C(C)=CC1(C)C)C(c1ccc(C(=O)NCCCC(=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]amino]butanoylamino]methyl]benzamide?
The InChIKey is KLDZRTQZJMVWFN-UHFFFAOYSA-O. The full InChI is InChI=1S/C61H64N10O5/c1-9-70-48-28-50-46(26-44(48)36(3)30-60(70,5)6)53(47-27-45-37(4)31-61(7,8)71(10-2)49(45)29-51(47)76-50)41-21-23-43(24-22-41)56(73)63-25-11-12-52(72)64-32-39-17-19-42(20-18-39)57(74)65-33-38-13-15-40(16-14-38)34-75-58-54-55(67-35-66-54)68-59(62)69-58/h13-24,26-31,35,62-63H,9-12,25,32-34H2,1-8H3,(H3,64,65,72,73,74)/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]amino]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]amino]butanoylamino]methyl]benzamide has a molecular weight of 1018.26 g/mol, XLogP of 8.35, 16 rotatable bonds, 5 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]amino]butanoylamino]methyl]benzamide is sourced from PubChem (CID 89078159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).