[5-amino-8-hydroxy-8-(hydroxymethyl)-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraen-15-yl]-(3,4-dichlorophenyl)methanone;(5-amino-8-methylidene-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraen-15-yl)-(3,4-dichlorophenyl)methanone;methane

C44H52Cl4N10O6 — CID 167591816

About [5-amino-8-hydroxy-8-(hydroxymethyl)-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraen-15-yl]-(3,4-dichlorophenyl)methanone;(5-amino-8-methylidene-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraen-15-yl)-(3,4-dichlorophenyl)methanone;methane

[5-amino-8-hydroxy-8-(hydroxymethyl)-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraen-15-yl]-(3,4-dichlorophenyl)methanone;(5-amino-8-methylidene-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraen-15-yl)-(3,4-dichlorophenyl)methanone;methane (PubChem CID 167591816) has the molecular formula C44H52Cl4N10O6 and a molecular weight of 958.78 g/mol. Its IUPAC name is [5-amino-8-hydroxy-8-(hydroxymethyl)-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraen-15-yl]-(3,4-dichlorophenyl)methanone;(5-amino-8-methylidene-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraen-15-yl)-(3,4-dichlorophenyl)methanone;methane.

Molecular Properties

• Compound Name: [5-amino-8-hydroxy-8-(hydroxymethyl)-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraen-15-yl]-(3,4-dichlorophenyl)methanone;(5-amino-8-methylidene-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraen-15-yl)-(3,4-dichlorophenyl)methanone;methane
• PubChem CID: 167591816
• Molecular Formula: C44H52Cl4N10O6
• Molecular Weight: 958.78 g/mol
• Exact Mass: 956.28
• IUPAC Name: [5-amino-8-hydroxy-8-(hydroxymethyl)-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraen-15-yl]-(3,4-dichlorophenyl)methanone;(5-amino-8-methylidene-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraen-15-yl)-(3,4-dichlorophenyl)methanone;methane
• SMILES: C.C.C.C.C=C1Cc2c(noc2N)-c2c3c(nn2C1)CCN(C(=O)c1ccc(Cl)c(Cl)c1)C3.Nc1onc2c1CC(O)(CO)Cn1nc3c(c1-2)CN(C(=O)c1ccc(Cl)c(Cl)c1)CC3
• InChI: InChI=1S/C20H19Cl2N5O4.C20H17Cl2N5O2.4CH4/c21-13-2-1-10(5-14(13)22)19(29)26-4-3-15-12(7-26)17-16-11(18(23)31-25-16)6-20(30,9-28)8-27(17)24-15;1-10-6-12-17(25-29-19(12)23)18-13-9-26(5-4-16(13)24-27(18)8-10)20(28)11-2-3-14(21)15(22)7-11;;;;/h1-2,5,28,30H,3-4,6-9,23H2;2-3,7H,1,4-6,8-9,23H2;4*1H4
• InChIKey: INPQFVCIPCIZEN-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 220.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 3
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.78
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-amino-8-hydroxy-8-(hydroxymethyl)-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraen-15-yl]-(3,4-dichlorophenyl)methanone;(5-amino-8-methylidene-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraen-15-yl)-(3,4-dichlorophenyl)methanone;methane?

The IUPAC name of [5-amino-8-hydroxy-8-(hydroxymethyl)-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraen-15-yl]-(3,4-dichlorophenyl)methanone;(5-amino-8-methylidene-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraen-15-yl)-(3,4-dichlorophenyl)methanone;methane (CID 167591816) is [5-amino-8-hydroxy-8-(hydroxymethyl)-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraen-15-yl]-(3,4-dichlorophenyl)methanone;(5-amino-8-methylidene-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraen-15-yl)-(3,4-dichlorophenyl)methanone;methane.

What is the SMILES notation for [5-amino-8-hydroxy-8-(hydroxymethyl)-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraen-15-yl]-(3,4-dichlorophenyl)methanone;(5-amino-8-methylidene-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraen-15-yl)-(3,4-dichlorophenyl)methanone;methane?

The canonical SMILES for [5-amino-8-hydroxy-8-(hydroxymethyl)-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraen-15-yl]-(3,4-dichlorophenyl)methanone;(5-amino-8-methylidene-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraen-15-yl)-(3,4-dichlorophenyl)methanone;methane is C.C.C.C.C=C1Cc2c(noc2N)-c2c3c(nn2C1)CCN(C(=O)c1ccc(Cl)c(Cl)c1)C3.Nc1onc2c1CC(O)(CO)Cn1nc3c(c1-2)CN(C(=O)c1ccc(Cl)c(Cl)c1)CC3.

What is the InChIKey of [5-amino-8-hydroxy-8-(hydroxymethyl)-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraen-15-yl]-(3,4-dichlorophenyl)methanone;(5-amino-8-methylidene-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraen-15-yl)-(3,4-dichlorophenyl)methanone;methane?

The InChIKey is INPQFVCIPCIZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N5O4.C20H17Cl2N5O2.4CH4/c21-13-2-1-10(5-14(13)22)19(29)26-4-3-15-12(7-26)17-16-11(18(23)31-25-16)6-20(30,9-28)8-27(17)24-15;1-10-6-12-17(25-29-19(12)23)18-13-9-26(5-4-16(13)24-27(18)8-10)20(28)11-2-3-14(21)15(22)7-11;;;;/h1-2,5,28,30H,3-4,6-9,23H2;2-3,7H,1,4-6,8-9,23H2;4*1H4.

What are the key properties of [5-amino-8-hydroxy-8-(hydroxymethyl)-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraen-15-yl]-(3,4-dichlorophenyl)methanone;(5-amino-8-methylidene-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraen-15-yl)-(3,4-dichlorophenyl)methanone;methane?

[5-amino-8-hydroxy-8-(hydroxymethyl)-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraen-15-yl]-(3,4-dichlorophenyl)methanone;(5-amino-8-methylidene-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraen-15-yl)-(3,4-dichlorophenyl)methanone;methane has a molecular weight of 958.78 g/mol, XLogP of 8.19, 3 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [5-amino-8-hydroxy-8-(hydroxymethyl)-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraen-15-yl]-(3,4-dichlorophenyl)methanone;(5-amino-8-methylidene-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraen-15-yl)-(3,4-dichlorophenyl)methanone;methane is sourced from PubChem (CID 167591816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).