5-[(6,7-dimethyl-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl)amino]pentyl 2-methylprop-2-enoate;17-(5-hydroxypentylamino)-6,7-dimethyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one;2-methylprop-2-enoyl chloride

C58H59ClN6O6 — CID 159126363

About 5-[(6,7-dimethyl-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl)amino]pentyl 2-methylprop-2-enoate;17-(5-hydroxypentylamino)-6,7-dimethyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one;2-methylprop-2-enoyl chloride

5-[(6,7-dimethyl-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl)amino]pentyl 2-methylprop-2-enoate;17-(5-hydroxypentylamino)-6,7-dimethyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one;2-methylprop-2-enoyl chloride (PubChem CID 159126363) has the molecular formula C58H59ClN6O6 and a molecular weight of 971.60 g/mol. Its IUPAC name is 5-[(6,7-dimethyl-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl)amino]pentyl 2-methylprop-2-enoate;17-(5-hydroxypentylamino)-6,7-dimethyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one;2-methylprop-2-enoyl chloride.

Molecular Properties

• Compound Name: 5-[(6,7-dimethyl-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl)amino]pentyl 2-methylprop-2-enoate;17-(5-hydroxypentylamino)-6,7-dimethyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one;2-methylprop-2-enoyl chloride
• PubChem CID: 159126363
• Molecular Formula: C58H59ClN6O6
• Molecular Weight: 971.60 g/mol
• Exact Mass: 970.42
• IUPAC Name: 5-[(6,7-dimethyl-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl)amino]pentyl 2-methylprop-2-enoate;17-(5-hydroxypentylamino)-6,7-dimethyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one;2-methylprop-2-enoyl chloride
• SMILES: C=C(C)C(=O)Cl.C=C(C)C(=O)OCCCCCNc1ccc2c3c1cccc3c(=O)n1c3cc(C)c(C)cc3nc21.Cc1cc2nc3c4ccc(NCCCCCO)c5cccc(c(=O)n3c2cc1C)c54
• InChI: InChI=1S/C29H29N3O3.C25H25N3O2.C4H5ClO/c1-17(2)29(34)35-14-7-5-6-13-30-23-12-11-21-26-20(23)9-8-10-22(26)28(33)32-25-16-19(4)18(3)15-24(25)31-27(21)32;1-15-13-21-22(14-16(15)2)28-24(27-21)18-9-10-20(26-11-4-3-5-12-29)17-7-6-8-19(23(17)18)25(28)30;1-3(2)4(5)6/h8-12,15-16,30H,1,5-7,13-14H2,2-4H3;6-10,13-14,26,29H,3-5,11-12H2,1-2H3;1H2,2H3
• InChIKey: KGIDFKFSBYTAIR-UHFFFAOYSA-N
• XLogP: 12.02
• TPSA: 156.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.60
LogP ≤ 5	12.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(6,7-dimethyl-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl)amino]pentyl 2-methylprop-2-enoate;17-(5-hydroxypentylamino)-6,7-dimethyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one;2-methylprop-2-enoyl chloride?

The IUPAC name of 5-[(6,7-dimethyl-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl)amino]pentyl 2-methylprop-2-enoate;17-(5-hydroxypentylamino)-6,7-dimethyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one;2-methylprop-2-enoyl chloride (CID 159126363) is 5-[(6,7-dimethyl-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl)amino]pentyl 2-methylprop-2-enoate;17-(5-hydroxypentylamino)-6,7-dimethyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one;2-methylprop-2-enoyl chloride.

What is the SMILES notation for 5-[(6,7-dimethyl-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl)amino]pentyl 2-methylprop-2-enoate;17-(5-hydroxypentylamino)-6,7-dimethyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one;2-methylprop-2-enoyl chloride?

The canonical SMILES for 5-[(6,7-dimethyl-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl)amino]pentyl 2-methylprop-2-enoate;17-(5-hydroxypentylamino)-6,7-dimethyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one;2-methylprop-2-enoyl chloride is C=C(C)C(=O)Cl.C=C(C)C(=O)OCCCCCNc1ccc2c3c1cccc3c(=O)n1c3cc(C)c(C)cc3nc21.Cc1cc2nc3c4ccc(NCCCCCO)c5cccc(c(=O)n3c2cc1C)c54.

What is the InChIKey of 5-[(6,7-dimethyl-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl)amino]pentyl 2-methylprop-2-enoate;17-(5-hydroxypentylamino)-6,7-dimethyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one;2-methylprop-2-enoyl chloride?

The InChIKey is KGIDFKFSBYTAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3.C25H25N3O2.C4H5ClO/c1-17(2)29(34)35-14-7-5-6-13-30-23-12-11-21-26-20(23)9-8-10-22(26)28(33)32-25-16-19(4)18(3)15-24(25)31-27(21)32;1-15-13-21-22(14-16(15)2)28-24(27-21)18-9-10-20(26-11-4-3-5-12-29)17-7-6-8-19(23(17)18)25(28)30;1-3(2)4(5)6/h8-12,15-16,30H,1,5-7,13-14H2,2-4H3;6-10,13-14,26,29H,3-5,11-12H2,1-2H3;1H2,2H3.

What are the key properties of 5-[(6,7-dimethyl-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl)amino]pentyl 2-methylprop-2-enoate;17-(5-hydroxypentylamino)-6,7-dimethyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one;2-methylprop-2-enoyl chloride?

5-[(6,7-dimethyl-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl)amino]pentyl 2-methylprop-2-enoate;17-(5-hydroxypentylamino)-6,7-dimethyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one;2-methylprop-2-enoyl chloride has a molecular weight of 971.60 g/mol, XLogP of 12.02, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(6,7-dimethyl-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-17-yl)amino]pentyl 2-methylprop-2-enoate;17-(5-hydroxypentylamino)-6,7-dimethyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one;2-methylprop-2-enoyl chloride is sourced from PubChem (CID 159126363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).