(12E)-18,18-dimethyl-5-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]-19-oxa-2,4,6,10,16,23-hexazapentacyclo[14.6.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaene-9,17-dione

C31H34N8O3 — CID 155644464

About (12E)-18,18-dimethyl-5-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]-19-oxa-2,4,6,10,16,23-hexazapentacyclo[14.6.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaene-9,17-dione

(12E)-18,18-dimethyl-5-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]-19-oxa-2,4,6,10,16,23-hexazapentacyclo[14.6.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaene-9,17-dione (PubChem CID 155644464) has the molecular formula C31H34N8O3 and a molecular weight of 566.67 g/mol. Its IUPAC name is (12E)-18,18-dimethyl-5-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]-19-oxa-2,4,6,10,16,23-hexazapentacyclo[14.6.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaene-9,17-dione.

Molecular Properties

• Compound Name: (12E)-18,18-dimethyl-5-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]-19-oxa-2,4,6,10,16,23-hexazapentacyclo[14.6.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaene-9,17-dione
• PubChem CID: 155644464
• Molecular Formula: C31H34N8O3
• Molecular Weight: 566.67 g/mol
• Exact Mass: 566.28
• IUPAC Name: (12E)-18,18-dimethyl-5-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]-19-oxa-2,4,6,10,16,23-hexazapentacyclo[14.6.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaene-9,17-dione
• SMILES: CN1Cc2cc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4c(n3)N(CC/C=C\C5)C(=O)C(C)(C)O4)ccc2C(C)(C)C1
• InChI: InChI=1S/C31H34N8O3/c1-30(2)18-36(5)17-19-15-20(9-10-22(19)30)33-29-32-16-21-25(35-29)39-24-12-11-23-26(34-24)37(28(41)31(3,4)42-23)13-7-6-8-14-38(39)27(21)40/h6,8-12,15-16H,7,13-14,17-18H2,1-5H3,(H,32,33,35)/b8-6-
• InChIKey: GRJCGAIAPPTYRD-VURMDHGXSA-N
• XLogP: 3.91
• TPSA: 110.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.67
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (12E)-18,18-dimethyl-5-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]-19-oxa-2,4,6,10,16,23-hexazapentacyclo[14.6.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaene-9,17-dione?

The IUPAC name of (12E)-18,18-dimethyl-5-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]-19-oxa-2,4,6,10,16,23-hexazapentacyclo[14.6.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaene-9,17-dione (CID 155644464) is (12E)-18,18-dimethyl-5-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]-19-oxa-2,4,6,10,16,23-hexazapentacyclo[14.6.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaene-9,17-dione.

What is the SMILES notation for (12E)-18,18-dimethyl-5-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]-19-oxa-2,4,6,10,16,23-hexazapentacyclo[14.6.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaene-9,17-dione?

The canonical SMILES for (12E)-18,18-dimethyl-5-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]-19-oxa-2,4,6,10,16,23-hexazapentacyclo[14.6.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaene-9,17-dione is CN1Cc2cc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4c(n3)N(CC/C=C\C5)C(=O)C(C)(C)O4)ccc2C(C)(C)C1.

What is the InChIKey of (12E)-18,18-dimethyl-5-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]-19-oxa-2,4,6,10,16,23-hexazapentacyclo[14.6.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaene-9,17-dione?

The InChIKey is GRJCGAIAPPTYRD-VURMDHGXSA-N. The full InChI is InChI=1S/C31H34N8O3/c1-30(2)18-36(5)17-19-15-20(9-10-22(19)30)33-29-32-16-21-25(35-29)39-24-12-11-23-26(34-24)37(28(41)31(3,4)42-23)13-7-6-8-14-38(39)27(21)40/h6,8-12,15-16H,7,13-14,17-18H2,1-5H3,(H,32,33,35)/b8-6-.

What are the key properties of (12E)-18,18-dimethyl-5-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]-19-oxa-2,4,6,10,16,23-hexazapentacyclo[14.6.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaene-9,17-dione?

(12E)-18,18-dimethyl-5-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]-19-oxa-2,4,6,10,16,23-hexazapentacyclo[14.6.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaene-9,17-dione has a molecular weight of 566.67 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (12E)-18,18-dimethyl-5-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]-19-oxa-2,4,6,10,16,23-hexazapentacyclo[14.6.2.02,10.03,8.020,24]tetracosa-1(23),3,5,7,12,20(24),21-heptaene-9,17-dione is sourced from PubChem (CID 155644464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).