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

C29H30N8O3 — CID 158549304

About 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

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 158549304) has the molecular formula C29H30N8O3 and a molecular weight of 538.61 g/mol. Its IUPAC name is 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: 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: 158549304
• Molecular Formula: C29H30N8O3
• Molecular Weight: 538.61 g/mol
• Exact Mass: 538.24
• IUPAC Name: 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(CCC=CC5)C(=O)CO4)ccc2C(C)(C)C1
• InChI: InChI=1S/C29H30N8O3/c1-29(2)17-34(3)15-18-13-19(7-8-21(18)29)31-28-30-14-20-25(33-28)37-23-10-9-22-26(32-23)35(24(38)16-40-22)11-5-4-6-12-36(37)27(20)39/h4,6-10,13-14H,5,11-12,15-17H2,1-3H3,(H,30,31,33)
• InChIKey: OWVKQQPKFMZQSR-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 110.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	3.13
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 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 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 158549304) is 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 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 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(CCC=CC5)C(=O)CO4)ccc2C(C)(C)C1.

What is the InChIKey of 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 OWVKQQPKFMZQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O3/c1-29(2)17-34(3)15-18-13-19(7-8-21(18)29)31-28-30-14-20-25(33-28)37-23-10-9-22-26(32-23)35(24(38)16-40-22)11-5-4-6-12-36(37)27(20)39/h4,6-10,13-14H,5,11-12,15-17H2,1-3H3,(H,30,31,33).

What are the key properties of 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?

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 538.61 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 158549304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).