methyl 7-[(9,17-dioxo-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-heptaen-5-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C28H26N8O5 — CID 160561571

About methyl 7-[(9,17-dioxo-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-heptaen-5-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

methyl 7-[(9,17-dioxo-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-heptaen-5-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 160561571) has the molecular formula C28H26N8O5 and a molecular weight of 554.57 g/mol. Its IUPAC name is methyl 7-[(9,17-dioxo-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-heptaen-5-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: methyl 7-[(9,17-dioxo-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-heptaen-5-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 160561571
• Molecular Formula: C28H26N8O5
• Molecular Weight: 554.57 g/mol
• Exact Mass: 554.20
• IUPAC Name: methyl 7-[(9,17-dioxo-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-heptaen-5-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: COC(=O)N1CCc2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4c(n3)N(CCC=CC5)C(=O)CO4)cc2C1
• InChI: InChI=1S/C28H26N8O5/c1-40-28(39)33-12-9-17-5-6-19(13-18(17)15-33)30-27-29-14-20-24(32-27)36-22-8-7-21-25(31-22)34(23(37)16-41-21)10-3-2-4-11-35(36)26(20)38/h2,4-8,13-14H,3,9-12,15-16H2,1H3,(H,29,30,32)
• InChIKey: CPZFVQYDFZGLIW-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 136.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
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 methyl 7-[(9,17-dioxo-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-heptaen-5-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of methyl 7-[(9,17-dioxo-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-heptaen-5-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 160561571) is methyl 7-[(9,17-dioxo-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-heptaen-5-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for methyl 7-[(9,17-dioxo-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-heptaen-5-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for methyl 7-[(9,17-dioxo-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-heptaen-5-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)N1CCc2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4c(n3)N(CCC=CC5)C(=O)CO4)cc2C1.

What is the InChIKey of methyl 7-[(9,17-dioxo-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-heptaen-5-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is CPZFVQYDFZGLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O5/c1-40-28(39)33-12-9-17-5-6-19(13-18(17)15-33)30-27-29-14-20-24(32-27)36-22-8-7-21-25(31-22)34(23(37)16-41-21)10-3-2-4-11-35(36)26(20)38/h2,4-8,13-14H,3,9-12,15-16H2,1H3,(H,29,30,32).

What are the key properties of methyl 7-[(9,17-dioxo-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-heptaen-5-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

methyl 7-[(9,17-dioxo-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-heptaen-5-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 554.57 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[(9,17-dioxo-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-heptaen-5-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 160561571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).