4-methoxy-18,21-dimethyl-1,8,10,16,18,21,32-heptazapentacyclo[22.3.2.214,17.13,7.19,13]tritriaconta-3,5,7(33),9,11,13(32),14,16,24,30-decaen-22-one

C29H35N7O2 — CID 143861815

About 4-methoxy-18,21-dimethyl-1,8,10,16,18,21,32-heptazapentacyclo[22.3.2.214,17.13,7.19,13]tritriaconta-3,5,7(33),9,11,13(32),14,16,24,30-decaen-22-one

4-methoxy-18,21-dimethyl-1,8,10,16,18,21,32-heptazapentacyclo[22.3.2.214,17.13,7.19,13]tritriaconta-3,5,7(33),9,11,13(32),14,16,24,30-decaen-22-one (PubChem CID 143861815) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is 4-methoxy-18,21-dimethyl-1,8,10,16,18,21,32-heptazapentacyclo[22.3.2.214,17.13,7.19,13]tritriaconta-3,5,7(33),9,11,13(32),14,16,24,30-decaen-22-one.

Molecular Properties

• Compound Name: 4-methoxy-18,21-dimethyl-1,8,10,16,18,21,32-heptazapentacyclo[22.3.2.214,17.13,7.19,13]tritriaconta-3,5,7(33),9,11,13(32),14,16,24,30-decaen-22-one
• PubChem CID: 143861815
• Molecular Formula: C29H35N7O2
• Molecular Weight: 513.65 g/mol
• Exact Mass: 513.29
• IUPAC Name: 4-methoxy-18,21-dimethyl-1,8,10,16,18,21,32-heptazapentacyclo[22.3.2.214,17.13,7.19,13]tritriaconta-3,5,7(33),9,11,13(32),14,16,24,30-decaen-22-one
• SMILES: COc1ccc2cc1CN1CCC=C(CC1)CC(=O)N(C)CCN(C)c1ccc(cn1)-c1ccnc(n1)N2
• InChI: InChI=1S/C29H35N7O2/c1-34-15-16-35(2)28(37)17-21-5-4-13-36(14-11-21)20-23-18-24(7-8-26(23)38-3)32-29-30-12-10-25(33-29)22-6-9-27(34)31-19-22/h5-10,12,18-19H,4,11,13-17,20H2,1-3H3,(H,30,32,33)
• InChIKey: KOBJUUDSFRWLCG-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 86.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.65
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-18,21-dimethyl-1,8,10,16,18,21,32-heptazapentacyclo[22.3.2.214,17.13,7.19,13]tritriaconta-3,5,7(33),9,11,13(32),14,16,24,30-decaen-22-one?

The IUPAC name of 4-methoxy-18,21-dimethyl-1,8,10,16,18,21,32-heptazapentacyclo[22.3.2.214,17.13,7.19,13]tritriaconta-3,5,7(33),9,11,13(32),14,16,24,30-decaen-22-one (CID 143861815) is 4-methoxy-18,21-dimethyl-1,8,10,16,18,21,32-heptazapentacyclo[22.3.2.214,17.13,7.19,13]tritriaconta-3,5,7(33),9,11,13(32),14,16,24,30-decaen-22-one.

What is the SMILES notation for 4-methoxy-18,21-dimethyl-1,8,10,16,18,21,32-heptazapentacyclo[22.3.2.214,17.13,7.19,13]tritriaconta-3,5,7(33),9,11,13(32),14,16,24,30-decaen-22-one?

The canonical SMILES for 4-methoxy-18,21-dimethyl-1,8,10,16,18,21,32-heptazapentacyclo[22.3.2.214,17.13,7.19,13]tritriaconta-3,5,7(33),9,11,13(32),14,16,24,30-decaen-22-one is COc1ccc2cc1CN1CCC=C(CC1)CC(=O)N(C)CCN(C)c1ccc(cn1)-c1ccnc(n1)N2.

What is the InChIKey of 4-methoxy-18,21-dimethyl-1,8,10,16,18,21,32-heptazapentacyclo[22.3.2.214,17.13,7.19,13]tritriaconta-3,5,7(33),9,11,13(32),14,16,24,30-decaen-22-one?

The InChIKey is KOBJUUDSFRWLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O2/c1-34-15-16-35(2)28(37)17-21-5-4-13-36(14-11-21)20-23-18-24(7-8-26(23)38-3)32-29-30-12-10-25(33-29)22-6-9-27(34)31-19-22/h5-10,12,18-19H,4,11,13-17,20H2,1-3H3,(H,30,32,33).

What are the key properties of 4-methoxy-18,21-dimethyl-1,8,10,16,18,21,32-heptazapentacyclo[22.3.2.214,17.13,7.19,13]tritriaconta-3,5,7(33),9,11,13(32),14,16,24,30-decaen-22-one?

4-methoxy-18,21-dimethyl-1,8,10,16,18,21,32-heptazapentacyclo[22.3.2.214,17.13,7.19,13]tritriaconta-3,5,7(33),9,11,13(32),14,16,24,30-decaen-22-one has a molecular weight of 513.65 g/mol, XLogP of 4.11, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-18,21-dimethyl-1,8,10,16,18,21,32-heptazapentacyclo[22.3.2.214,17.13,7.19,13]tritriaconta-3,5,7(33),9,11,13(32),14,16,24,30-decaen-22-one is sourced from PubChem (CID 143861815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).