16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carbonyl chloride;16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxylic acid;1-(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaen-20-yl)ethanone;N-[2-(dimethylamino)-2-methylpropyl]-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide

C₉₁H₇₅ClN₆O₂₁ — CID 158947969

About 16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carbonyl chloride;16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxylic acid;1-(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaen-20-yl)ethanone;N-[2-(dimethylamino)-2-methylpropyl]-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide

16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carbonyl chloride;16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxylic acid;1-(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaen-20-yl)ethanone;N-[2-(dimethylamino)-2-methylpropyl]-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide (PubChem CID 158947969) has the molecular formula C₉₁H₇₅ClN₆O₂₁ and a molecular weight of 1624.07 g/mol. Its IUPAC name is 16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carbonyl chloride;16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxylic acid;1-(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaen-20-yl)ethanone;N-[2-(dimethylamino)-2-methylpropyl]-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide.

Molecular Properties

• Compound Name: 16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carbonyl chloride;16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxylic acid;1-(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaen-20-yl)ethanone;N-[2-(dimethylamino)-2-methylpropyl]-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide
• PubChem CID: 158947969
• Molecular Formula: C₉₁H₇₅ClN₆O₂₁
• Molecular Weight: 1624.07 g/mol
• Exact Mass: 1622.47
• IUPAC Name: 16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carbonyl chloride;16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxylic acid;1-(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaen-20-yl)ethanone;N-[2-(dimethylamino)-2-methylpropyl]-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide
• SMILES: COc1cc2c(C(=O)Cl)cc3c4cc5c(cc4ncc3c2cc1OC)OCO5.COc1cc2c(C(=O)NCC(C)(C)N(C)C)cc3c4cc5c(cc4ncc3c2cc1OC)OCO5.COc1cc2c(C(=O)O)cc3c4cc5c(cc4ncc3c2cc1OC)OCO5.COc1cc2c(C(C)=O)cc3c4cc5c(cc4ncc3c2cc1OC)OCO5
• InChI: InChI=1S/C27H29N3O5.C22H17NO5.C21H14ClNO5.C21H15NO6/c1-27(2,30(3)4)13-29-26(31)19-7-15-18-10-24-25(35-14-34-24)11-21(18)28-12-20(15)17-9-23(33-6)22(32-5)8-16(17)19;1-11(24)12-4-13-16-7-21-22(28-10-27-21)8-18(16)23-9-17(13)15-6-20(26-3)19(25-2)5-14(12)15;1-25-17-4-11-12(5-18(17)26-2)15-8-23-16-7-20-19(27-9-28-20)6-13(16)10(15)3-14(11)21(22)24;1-25-17-4-11-12(5-18(17)26-2)15-8-22-16-7-20-19(27-9-28-20)6-13(16)10(15)3-14(11)21(23)24/h7-12H,13-14H2,1-6H3,(H,29,31);4-9H,10H2,1-3H3;3-8H,9H2,1-2H3;3-8H,9H2,1-2H3,(H,23,24)
• InChIKey: JLBHGDDIDSVBAP-UHFFFAOYSA-N
• XLogP: 17.50
• TPSA: 303.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1624.07
LogP ≤ 5	17.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carbonyl chloride;16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxylic acid;1-(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaen-20-yl)ethanone;N-[2-(dimethylamino)-2-methylpropyl]-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide?

The IUPAC name of 16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carbonyl chloride;16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxylic acid;1-(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaen-20-yl)ethanone;N-[2-(dimethylamino)-2-methylpropyl]-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide (CID 158947969) is 16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carbonyl chloride;16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxylic acid;1-(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaen-20-yl)ethanone;N-[2-(dimethylamino)-2-methylpropyl]-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide.

What is the SMILES notation for 16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carbonyl chloride;16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxylic acid;1-(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaen-20-yl)ethanone;N-[2-(dimethylamino)-2-methylpropyl]-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide?

The canonical SMILES for 16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carbonyl chloride;16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxylic acid;1-(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaen-20-yl)ethanone;N-[2-(dimethylamino)-2-methylpropyl]-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide is COc1cc2c(C(=O)Cl)cc3c4cc5c(cc4ncc3c2cc1OC)OCO5.COc1cc2c(C(=O)NCC(C)(C)N(C)C)cc3c4cc5c(cc4ncc3c2cc1OC)OCO5.COc1cc2c(C(=O)O)cc3c4cc5c(cc4ncc3c2cc1OC)OCO5.COc1cc2c(C(C)=O)cc3c4cc5c(cc4ncc3c2cc1OC)OCO5.

What is the InChIKey of 16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carbonyl chloride;16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxylic acid;1-(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaen-20-yl)ethanone;N-[2-(dimethylamino)-2-methylpropyl]-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide?

The InChIKey is JLBHGDDIDSVBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5.C22H17NO5.C21H14ClNO5.C21H15NO6/c1-27(2,30(3)4)13-29-26(31)19-7-15-18-10-24-25(35-14-34-24)11-21(18)28-12-20(15)17-9-23(33-6)22(32-5)8-16(17)19;1-11(24)12-4-13-16-7-21-22(28-10-27-21)8-18(16)23-9-17(13)15-6-20(26-3)19(25-2)5-14(12)15;1-25-17-4-11-12(5-18(17)26-2)15-8-23-16-7-20-19(27-9-28-20)6-13(16)10(15)3-14(11)21(22)24;1-25-17-4-11-12(5-18(17)26-2)15-8-22-16-7-20-19(27-9-28-20)6-13(16)10(15)3-14(11)21(23)24/h7-12H,13-14H2,1-6H3,(H,29,31);4-9H,10H2,1-3H3;3-8H,9H2,1-2H3;3-8H,9H2,1-2H3,(H,23,24).

What are the key properties of 16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carbonyl chloride;16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxylic acid;1-(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaen-20-yl)ethanone;N-[2-(dimethylamino)-2-methylpropyl]-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide?

16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carbonyl chloride;16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxylic acid;1-(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaen-20-yl)ethanone;N-[2-(dimethylamino)-2-methylpropyl]-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide has a molecular weight of 1624.07 g/mol, XLogP of 17.50, 15 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carbonyl chloride;16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxylic acid;1-(16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaen-20-yl)ethanone;N-[2-(dimethylamino)-2-methylpropyl]-16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxamide is sourced from PubChem (CID 158947969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158947969 — identifiers, structure, computed properties (public domain)

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