(12Z)-5-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)amino]-20-oxa-2,4,6,10,17,22-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione

C30H32N8O3 — CID 146338357

About (12Z)-5-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)amino]-20-oxa-2,4,6,10,17,22-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione

(12Z)-5-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)amino]-20-oxa-2,4,6,10,17,22-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione (PubChem CID 146338357) has the molecular formula C30H32N8O3 and a molecular weight of 552.64 g/mol. Its IUPAC name is (12Z)-5-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)amino]-20-oxa-2,4,6,10,17,22-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione.

Molecular Properties

• Compound Name: (12Z)-5-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)amino]-20-oxa-2,4,6,10,17,22-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
• PubChem CID: 146338357
• Molecular Formula: C30H32N8O3
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.26
• IUPAC Name: (12Z)-5-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)amino]-20-oxa-2,4,6,10,17,22-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
• SMILES: CN1CCc2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3cnc4c(c3)N(CCC/C=C\C5)C(=O)CO4)cc2C1(C)C
• InChI: InChI=1S/C30H32N8O3/c1-30(2)23-14-20(9-8-19(23)10-13-35(30)3)33-29-32-17-22-26(34-29)38-21-15-24-27(31-16-21)41-18-25(39)36(24)11-6-4-5-7-12-37(38)28(22)40/h5,7-9,14-17H,4,6,10-13,18H2,1-3H3,(H,32,33,34)/b7-5-
• InChIKey: SHJQGQAOVTWHLR-ALCCZGGFSA-N
• XLogP: 3.52
• TPSA: 110.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	3.52
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 (12Z)-5-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)amino]-20-oxa-2,4,6,10,17,22-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione?

The IUPAC name of (12Z)-5-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)amino]-20-oxa-2,4,6,10,17,22-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione (CID 146338357) is (12Z)-5-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)amino]-20-oxa-2,4,6,10,17,22-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione.

What is the SMILES notation for (12Z)-5-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)amino]-20-oxa-2,4,6,10,17,22-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione?

The canonical SMILES for (12Z)-5-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)amino]-20-oxa-2,4,6,10,17,22-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione is CN1CCc2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3cnc4c(c3)N(CCC/C=C\C5)C(=O)CO4)cc2C1(C)C.

What is the InChIKey of (12Z)-5-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)amino]-20-oxa-2,4,6,10,17,22-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione?

The InChIKey is SHJQGQAOVTWHLR-ALCCZGGFSA-N. The full InChI is InChI=1S/C30H32N8O3/c1-30(2)23-14-20(9-8-19(23)10-13-35(30)3)33-29-32-17-22-26(34-29)38-21-15-24-27(31-16-21)41-18-25(39)36(24)11-6-4-5-7-12-37(38)28(22)40/h5,7-9,14-17H,4,6,10-13,18H2,1-3H3,(H,32,33,34)/b7-5-.

What are the key properties of (12Z)-5-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)amino]-20-oxa-2,4,6,10,17,22-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione?

(12Z)-5-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)amino]-20-oxa-2,4,6,10,17,22-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione has a molecular weight of 552.64 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (12Z)-5-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)amino]-20-oxa-2,4,6,10,17,22-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione is sourced from PubChem (CID 146338357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).