(9Z)-16-amino-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,20-heptaen-19-one;9-[(3-bromophenyl)methyl]-2-but-3-enoxy-8-methoxypurin-6-amine;but-1-ene;2-but-3-enoxy-8-methoxy-9-[(3-prop-2-enylphenyl)methyl]purin-6-amine;methane;(9Z)-19-methoxy-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,18,20-octaen-16-amine;molecular hydrogen;hydroiodide

C78H96BrIN20O8 — CID 161366274

IUPAC(9Z)-16-amino-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,20-heptaen-19-one;9-[(3-bromophenyl)methyl]-2-but-3-enoxy-8-methoxypurin-6-amine;but-1-ene;2-but-3-enoxy-8-methoxy-9-[(3-prop-2-enylphenyl)methyl]purin-6-amine;methane;(9Z)-19-methoxy-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,18,20-octaen-16-amine;molecular hydrogen;hydroiodide
SMILESC.C.C=CCC.C=CCCOc1nc(N)c2nc(OC)n(Cc3cccc(Br)c3)c2n1.C=CCCOc1nc(N)c2nc(OC)n(Cc3cccc(CC=C)c3)c2n1.COc1nc2c(N)nc3nc2n1Cc1cccc(c1)C/C=C\CCO3.I.Nc1nc2nc3c1[nH]c(=O)n3Cc1cccc(c1)C/C=C\CCO2.[H][H]
InChIInChI=1S/C20H23N5O2.C18H19N5O2.C17H18BrN5O2.C17H17N5O2.C4H8.2CH4.HI.H2/c1-4-6-11-27-19-23-17(21)16-18(24-19)25(20(22-16)26-3)13-15-10-7-9-14(12-15)8-5-2;1-24-18-20-14-15(19)21-17-22-16(14)23(18)11-13-8-5-7-12(10-13)6-3-2-4-9-25-17;1-3-4-8-25-16-21-14(19)13-15(22-16)23(17(20-13)24-2)10-11-6-5-7-12(18)9-11;18-14-13-15-21-16(20-14)24-8-3-1-2-5-11-6-4-7-12(9-11)10-22(15)17(23)19-13;1-3-4-2;;;;/h4-5,7,9-10,12H,1-2,6,8,11,13H2,3H3,(H2,21,23,24);2-3,5,7-8,10H,4,6,9,11H2,1H3,(H2,19,21,22);3,5-7,9H,1,4,8,10H2,2H3,(H2,19,21,22);1-2,4,6-7,9H,3,5,8,10H2,(H,19,23)(H2,18,20,21);3H,1,4H2,2H3;2*1H4;2*1H/b;3-2-;;2-1-;;;;;
InChIKeyHENNSWAYWWNBIO-HMJTYZHTSA-N
MW1648.57 g/mol
LogP14.03
Rot. Bonds18

About (9Z)-16-amino-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,20-heptaen-19-one;9-[(3-bromophenyl)methyl]-2-but-3-enoxy-8-methoxypurin-6-amine;but-1-ene;2-but-3-enoxy-8-methoxy-9-[(3-prop-2-enylphenyl)methyl]purin-6-amine;methane;(9Z)-19-methoxy-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,18,20-octaen-16-amine;molecular hydrogen;hydroiodide

(9Z)-16-amino-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,20-heptaen-19-one;9-[(3-bromophenyl)methyl]-2-but-3-enoxy-8-methoxypurin-6-amine;but-1-ene;2-but-3-enoxy-8-methoxy-9-[(3-prop-2-enylphenyl)methyl]purin-6-amine;methane;(9Z)-19-methoxy-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,18,20-octaen-16-amine;molecular hydrogen;hydroiodide (PubChem CID 161366274) has the molecular formula C78H96BrIN20O8 and a molecular weight of 1648.57 g/mol. Its IUPAC name is (9Z)-16-amino-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,20-heptaen-19-one;9-[(3-bromophenyl)methyl]-2-but-3-enoxy-8-methoxypurin-6-amine;but-1-ene;2-but-3-enoxy-8-methoxy-9-[(3-prop-2-enylphenyl)methyl]purin-6-amine;methane;(9Z)-19-methoxy-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,18,20-octaen-16-amine;molecular hydrogen;hydroiodide.

Molecular Properties

Compound Name(9Z)-16-amino-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,20-heptaen-19-one;9-[(3-bromophenyl)methyl]-2-but-3-enoxy-8-methoxypurin-6-amine;but-1-ene;2-but-3-enoxy-8-methoxy-9-[(3-prop-2-enylphenyl)methyl]purin-6-amine;methane;(9Z)-19-methoxy-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,18,20-octaen-16-amine;molecular hydrogen;hydroiodide
PubChem CID161366274
Molecular FormulaC78H96BrIN20O8
Molecular Weight1648.57 g/mol
Exact Mass1646.59
IUPAC Name(9Z)-16-amino-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,20-heptaen-19-one;9-[(3-bromophenyl)methyl]-2-but-3-enoxy-8-methoxypurin-6-amine;but-1-ene;2-but-3-enoxy-8-methoxy-9-[(3-prop-2-enylphenyl)methyl]purin-6-amine;methane;(9Z)-19-methoxy-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,18,20-octaen-16-amine;molecular hydrogen;hydroiodide
SMILESC.C.C=CCC.C=CCCOc1nc(N)c2nc(OC)n(Cc3cccc(Br)c3)c2n1.C=CCCOc1nc(N)c2nc(OC)n(Cc3cccc(CC=C)c3)c2n1.COc1nc2c(N)nc3nc2n1Cc1cccc(c1)C/C=C\CCO3.I.Nc1nc2nc3c1[nH]c(=O)n3Cc1cccc(c1)C/C=C\CCO2.[H][H]
InChIInChI=1S/C20H23N5O2.C18H19N5O2.C17H18BrN5O2.C17H17N5O2.C4H8.2CH4.HI.H2/c1-4-6-11-27-19-23-17(21)16-18(24-19)25(20(22-16)26-3)13-15-10-7-9-14(12-15)8-5-2;1-24-18-20-14-15(19)21-17-22-16(14)23(18)11-13-8-5-7-12(10-13)6-3-2-4-9-25-17;1-3-4-8-25-16-21-14(19)13-15(22-16)23(17(20-13)24-2)10-11-6-5-7-12(18)9-11;18-14-13-15-21-16(20-14)24-8-3-1-2-5-11-6-4-7-12(9-11)10-22(15)17(23)19-13;1-3-4-2;;;;/h4-5,7,9-10,12H,1-2,6,8,11,13H2,3H3,(H2,21,23,24);2-3,5,7-8,10H,4,6,9,11H2,1H3,(H2,19,21,22);3,5-7,9H,1,4,8,10H2,2H3,(H2,19,21,22);1-2,4,6-7,9H,3,5,8,10H2,(H,19,23)(H2,18,20,21);3H,1,4H2,2H3;2*1H4;2*1H/b;3-2-;;2-1-;;;;;
InChIKeyHENNSWAYWWNBIO-HMJTYZHTSA-N
XLogP14.03
TPSA363.06 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds18
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001648.57
LogP ≤ 514.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze (9Z)-16-amino-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,20-heptaen-19-one;9-[(3-bromophenyl)methyl]-2-but-3-enoxy-8-methoxypurin-6-amine;but-1-ene;2-but-3-enoxy-8-methoxy-9-[(3-prop-2-enylphenyl)methyl]purin-6-amine;methane;(9Z)-19-methoxy-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,18,20-octaen-16-amine;molecular hydrogen;hydroiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9Z)-16-amino-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,20-heptaen-19-one;9-[(3-bromophenyl)methyl]-2-but-3-enoxy-8-methoxypurin-6-amine;but-1-ene;2-but-3-enoxy-8-methoxy-9-[(3-prop-2-enylphenyl)methyl]purin-6-amine;methane;(9Z)-19-methoxy-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,18,20-octaen-16-amine;molecular hydrogen;hydroiodide?
The IUPAC name of (9Z)-16-amino-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,20-heptaen-19-one;9-[(3-bromophenyl)methyl]-2-but-3-enoxy-8-methoxypurin-6-amine;but-1-ene;2-but-3-enoxy-8-methoxy-9-[(3-prop-2-enylphenyl)methyl]purin-6-amine;methane;(9Z)-19-methoxy-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,18,20-octaen-16-amine;molecular hydrogen;hydroiodide (CID 161366274) is (9Z)-16-amino-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,20-heptaen-19-one;9-[(3-bromophenyl)methyl]-2-but-3-enoxy-8-methoxypurin-6-amine;but-1-ene;2-but-3-enoxy-8-methoxy-9-[(3-prop-2-enylphenyl)methyl]purin-6-amine;methane;(9Z)-19-methoxy-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,18,20-octaen-16-amine;molecular hydrogen;hydroiodide.
What is the SMILES notation for (9Z)-16-amino-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,20-heptaen-19-one;9-[(3-bromophenyl)methyl]-2-but-3-enoxy-8-methoxypurin-6-amine;but-1-ene;2-but-3-enoxy-8-methoxy-9-[(3-prop-2-enylphenyl)methyl]purin-6-amine;methane;(9Z)-19-methoxy-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,18,20-octaen-16-amine;molecular hydrogen;hydroiodide?
The canonical SMILES for (9Z)-16-amino-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,20-heptaen-19-one;9-[(3-bromophenyl)methyl]-2-but-3-enoxy-8-methoxypurin-6-amine;but-1-ene;2-but-3-enoxy-8-methoxy-9-[(3-prop-2-enylphenyl)methyl]purin-6-amine;methane;(9Z)-19-methoxy-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,18,20-octaen-16-amine;molecular hydrogen;hydroiodide is C.C.C=CCC.C=CCCOc1nc(N)c2nc(OC)n(Cc3cccc(Br)c3)c2n1.C=CCCOc1nc(N)c2nc(OC)n(Cc3cccc(CC=C)c3)c2n1.COc1nc2c(N)nc3nc2n1Cc1cccc(c1)C/C=C\CCO3.I.Nc1nc2nc3c1[nH]c(=O)n3Cc1cccc(c1)C/C=C\CCO2.[H][H].
What is the InChIKey of (9Z)-16-amino-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,20-heptaen-19-one;9-[(3-bromophenyl)methyl]-2-but-3-enoxy-8-methoxypurin-6-amine;but-1-ene;2-but-3-enoxy-8-methoxy-9-[(3-prop-2-enylphenyl)methyl]purin-6-amine;methane;(9Z)-19-methoxy-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,18,20-octaen-16-amine;molecular hydrogen;hydroiodide?
The InChIKey is HENNSWAYWWNBIO-HMJTYZHTSA-N. The full InChI is InChI=1S/C20H23N5O2.C18H19N5O2.C17H18BrN5O2.C17H17N5O2.C4H8.2CH4.HI.H2/c1-4-6-11-27-19-23-17(21)16-18(24-19)25(20(22-16)26-3)13-15-10-7-9-14(12-15)8-5-2;1-24-18-20-14-15(19)21-17-22-16(14)23(18)11-13-8-5-7-12(10-13)6-3-2-4-9-25-17;1-3-4-8-25-16-21-14(19)13-15(22-16)23(17(20-13)24-2)10-11-6-5-7-12(18)9-11;18-14-13-15-21-16(20-14)24-8-3-1-2-5-11-6-4-7-12(9-11)10-22(15)17(23)19-13;1-3-4-2;;;;/h4-5,7,9-10,12H,1-2,6,8,11,13H2,3H3,(H2,21,23,24);2-3,5,7-8,10H,4,6,9,11H2,1H3,(H2,19,21,22);3,5-7,9H,1,4,8,10H2,2H3,(H2,19,21,22);1-2,4,6-7,9H,3,5,8,10H2,(H,19,23)(H2,18,20,21);3H,1,4H2,2H3;2*1H4;2*1H/b;3-2-;;2-1-;;;;;.
What are the key properties of (9Z)-16-amino-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,20-heptaen-19-one;9-[(3-bromophenyl)methyl]-2-but-3-enoxy-8-methoxypurin-6-amine;but-1-ene;2-but-3-enoxy-8-methoxy-9-[(3-prop-2-enylphenyl)methyl]purin-6-amine;methane;(9Z)-19-methoxy-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,18,20-octaen-16-amine;molecular hydrogen;hydroiodide?
(9Z)-16-amino-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,20-heptaen-19-one;9-[(3-bromophenyl)methyl]-2-but-3-enoxy-8-methoxypurin-6-amine;but-1-ene;2-but-3-enoxy-8-methoxy-9-[(3-prop-2-enylphenyl)methyl]purin-6-amine;methane;(9Z)-19-methoxy-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,18,20-octaen-16-amine;molecular hydrogen;hydroiodide has a molecular weight of 1648.57 g/mol, XLogP of 14.03, 18 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z)-16-amino-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,20-heptaen-19-one;9-[(3-bromophenyl)methyl]-2-but-3-enoxy-8-methoxypurin-6-amine;but-1-ene;2-but-3-enoxy-8-methoxy-9-[(3-prop-2-enylphenyl)methyl]purin-6-amine;methane;(9Z)-19-methoxy-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3,5,7(22),9,14,16,18,20-octaen-16-amine;molecular hydrogen;hydroiodide is sourced from PubChem (CID 161366274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).