N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[6-[[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]-3-oxohexyl]benzamide

C63H68N9O5+ — CID 58445909

IUPACN-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[6-[[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]-3-oxohexyl]benzamide
SMILESCCN1c2cc3c(cc2C(C)=CC1(C)C)C(c1ccc(C(=O)N(C)CCCC(=O)CCc2ccc(C(=O)NCc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)cc2)cc1)=c1cc2c(cc1O3)=[N+](CC)C(C)(C)C=C2C
InChIInChI=1S/C63H67N9O5/c1-10-71-51-31-53-49(29-47(51)38(3)33-62(71,5)6)55(50-30-48-39(4)34-63(7,8)72(11-2)52(48)32-54(50)77-53)43-23-25-45(26-24-43)60(75)70(9)28-12-13-46(73)27-20-40-18-21-44(22-19-40)58(74)65-35-41-14-16-42(17-15-41)36-76-59-56-57(67-37-66-56)68-61(64)69-59/h14-19,21-26,29-34,37,64H,10-13,20,27-28,35-36H2,1-9H3,(H2,65,74,75)/p+1
InChIKeyZQDVZRSEVBFRAO-UHFFFAOYSA-O
MW1031.29 g/mol
LogP9.58
Rot. Bonds17

About N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[6-[[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]-3-oxohexyl]benzamide

N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[6-[[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]-3-oxohexyl]benzamide (PubChem CID 58445909) has the molecular formula C63H68N9O5+ and a molecular weight of 1031.29 g/mol. Its IUPAC name is N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[6-[[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]-3-oxohexyl]benzamide.

Molecular Properties

Compound NameN-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[6-[[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]-3-oxohexyl]benzamide
PubChem CID58445909
Molecular FormulaC63H68N9O5+
Molecular Weight1031.29 g/mol
Exact Mass1030.53
IUPAC NameN-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[6-[[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]-3-oxohexyl]benzamide
SMILESCCN1c2cc3c(cc2C(C)=CC1(C)C)C(c1ccc(C(=O)N(C)CCCC(=O)CCc2ccc(C(=O)NCc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)cc2)cc1)=c1cc2c(cc1O3)=[N+](CC)C(C)(C)C=C2C
InChIInChI=1S/C63H67N9O5/c1-10-71-51-31-53-49(29-47(51)38(3)33-62(71,5)6)55(50-30-48-39(4)34-63(7,8)72(11-2)52(48)32-54(50)77-53)43-23-25-45(26-24-43)60(75)70(9)28-12-13-46(73)27-20-40-18-21-44(22-19-40)58(74)65-35-41-14-16-42(17-15-41)36-76-59-56-57(67-37-66-56)68-61(64)69-59/h14-19,21-26,29-34,37,64H,10-13,20,27-28,35-36H2,1-9H3,(H2,65,74,75)/p+1
InChIKeyZQDVZRSEVBFRAO-UHFFFAOYSA-O
XLogP9.58
TPSA171.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001031.29
LogP ≤ 59.58
H-Bond Donors ≤ 53
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-[6-[[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]-3-oxohexyl]benzamide with MolForge

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Related Compounds

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CID 158063190
N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-5-oxopentanamide
CID 91133793
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CID 142608815
N'-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-N-[2-(2-methoxyethyldisulfanyl)ethyl]pentanediamide
CID 123949645
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CID 126713585
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CID 88901767
N-[[3-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]acetamide
CID 71462400
2-[[3-[[[6-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-5',5'-dimethyl-3'-[methyl-[[2-nitro-5-(2-sulfoethylcarbamoyl)phenyl]methoxycarbonyl]amino]-3-oxospiro[2-benzofuran-1,10'-benzo[b][1]benzosiline]-7'-yl]-methylcarbamoyl]oxymethyl]-4-nitrobenzoyl]amino]ethanesulfonic acid
CID 163670435
2-[[2-[(E)-(1,2-dimethyl-5-oxoimidazol-4-ylidene)methyl]-1-benzothiophen-6-yl]-methylamino]ethyl N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]carbamate
CID 138666877
tert-butyl (Z)-3-[10-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyloxy]ethyl-methylamino]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoate
CID 138667207
2-[methyl-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phosphoryl]-2-(6,7,7,9,17,19,19,20-octamethyl-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]ethanesulfonate
CID 25258706
N'-[[4-[[2-amino-7-[1-(2-nitrophenyl)ethyl]purin-6-yl]oxymethyl]phenyl]methyl]-N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]pentanediamide
CID 71011405

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[6-[[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]-3-oxohexyl]benzamide?
The IUPAC name of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[6-[[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]-3-oxohexyl]benzamide (CID 58445909) is N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[6-[[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]-3-oxohexyl]benzamide.
What is the SMILES notation for N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[6-[[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]-3-oxohexyl]benzamide?
The canonical SMILES for N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[6-[[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]-3-oxohexyl]benzamide is CCN1c2cc3c(cc2C(C)=CC1(C)C)C(c1ccc(C(=O)N(C)CCCC(=O)CCc2ccc(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-[6-[[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]-3-oxohexyl]benzamide?
The InChIKey is ZQDVZRSEVBFRAO-UHFFFAOYSA-O. The full InChI is InChI=1S/C63H67N9O5/c1-10-71-51-31-53-49(29-47(51)38(3)33-62(71,5)6)55(50-30-48-39(4)34-63(7,8)72(11-2)52(48)32-54(50)77-53)43-23-25-45(26-24-43)60(75)70(9)28-12-13-46(73)27-20-40-18-21-44(22-19-40)58(74)65-35-41-14-16-42(17-15-41)36-76-59-56-57(67-37-66-56)68-61(64)69-59/h14-19,21-26,29-34,37,64H,10-13,20,27-28,35-36H2,1-9H3,(H2,65,74,75)/p+1.
What are the key properties of N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[6-[[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]-3-oxohexyl]benzamide?
N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[6-[[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]-3-oxohexyl]benzamide has a molecular weight of 1031.29 g/mol, XLogP of 9.58, 17 rotatable bonds, 3 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-[6-[[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]-3-oxohexyl]benzamide is sourced from PubChem (CID 58445909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).