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

C30H32N8O4 — CID 158992676

About 15-hydroxy-5-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione

15-hydroxy-5-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)amino]-20-oxa-2,4,6,10,17,24-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 158992676) has the molecular formula C30H32N8O4 and a molecular weight of 568.64 g/mol. Its IUPAC name is 15-hydroxy-5-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)amino]-20-oxa-2,4,6,10,17,24-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: 15-hydroxy-5-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)amino]-20-oxa-2,4,6,10,17,24-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: 158992676
• Molecular Formula: C30H32N8O4
• Molecular Weight: 568.64 g/mol
• Exact Mass: 568.25
• IUPAC Name: 15-hydroxy-5-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)amino]-20-oxa-2,4,6,10,17,24-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)-c3ccc4c(n3)N(CC(O)CC=CC5)C(=O)CO4)cc2C1(C)C
• InChI: InChI=1S/C30H32N8O4/c1-30(2)22-14-19(8-7-18(22)11-13-35(30)3)32-29-31-15-21-26(34-29)38-24-10-9-23-27(33-24)36(25(40)17-42-23)16-20(39)6-4-5-12-37(38)28(21)41/h4-5,7-10,14-15,20,39H,6,11-13,16-17H2,1-3H3,(H,31,32,34)
• InChIKey: SMRGLZBAWQUELC-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 130.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.64
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-hydroxy-5-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)amino]-20-oxa-2,4,6,10,17,24-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 15-hydroxy-5-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)amino]-20-oxa-2,4,6,10,17,24-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 158992676) is 15-hydroxy-5-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)amino]-20-oxa-2,4,6,10,17,24-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 15-hydroxy-5-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)amino]-20-oxa-2,4,6,10,17,24-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 15-hydroxy-5-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)amino]-20-oxa-2,4,6,10,17,24-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)-c3ccc4c(n3)N(CC(O)CC=CC5)C(=O)CO4)cc2C1(C)C.

What is the InChIKey of 15-hydroxy-5-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)amino]-20-oxa-2,4,6,10,17,24-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 SMRGLZBAWQUELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O4/c1-30(2)22-14-19(8-7-18(22)11-13-35(30)3)32-29-31-15-21-26(34-29)38-24-10-9-23-27(33-24)36(25(40)17-42-23)16-20(39)6-4-5-12-37(38)28(21)41/h4-5,7-10,14-15,20,39H,6,11-13,16-17H2,1-3H3,(H,31,32,34).

What are the key properties of 15-hydroxy-5-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione?

15-hydroxy-5-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)amino]-20-oxa-2,4,6,10,17,24-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 568.64 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 15-hydroxy-5-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)amino]-20-oxa-2,4,6,10,17,24-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 158992676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).