methyl 6-[(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]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate

C30H28N8O5 — CID 162240526

About methyl 6-[(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]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate

methyl 6-[(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]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate (PubChem CID 162240526) has the molecular formula C30H28N8O5 and a molecular weight of 580.61 g/mol. Its IUPAC name is methyl 6-[(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]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[(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]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate
• PubChem CID: 162240526
• Molecular Formula: C30H28N8O5
• Molecular Weight: 580.61 g/mol
• Exact Mass: 580.22
• IUPAC Name: methyl 6-[(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]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate
• SMILES: COC(=O)N1Cc2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4c(n3)N(CCC=CC5)C(=O)CO4)cc2C2(CC2)C1
• InChI: InChI=1S/C30H28N8O5/c1-42-29(41)35-15-18-5-6-19(13-21(18)30(17-35)9-10-30)32-28-31-14-20-25(34-28)38-23-8-7-22-26(33-23)36(24(39)16-43-22)11-3-2-4-12-37(38)27(20)40/h2,4-8,13-14H,3,9-12,15-17H2,1H3,(H,31,32,34)
• InChIKey: MQWNCADLMDPIQN-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 136.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.61
LogP ≤ 5	3.02
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 6-[(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]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate?

The IUPAC name of methyl 6-[(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]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate (CID 162240526) is methyl 6-[(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]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate.

What is the SMILES notation for methyl 6-[(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]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate?

The canonical SMILES for methyl 6-[(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]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate is COC(=O)N1Cc2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4c(n3)N(CCC=CC5)C(=O)CO4)cc2C2(CC2)C1.

What is the InChIKey of methyl 6-[(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]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate?

The InChIKey is MQWNCADLMDPIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N8O5/c1-42-29(41)35-15-18-5-6-19(13-21(18)30(17-35)9-10-30)32-28-31-14-20-25(34-28)38-23-8-7-22-26(33-23)36(24(39)16-43-22)11-3-2-4-12-37(38)27(20)40/h2,4-8,13-14H,3,9-12,15-17H2,1H3,(H,31,32,34).

What are the key properties of methyl 6-[(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]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate?

methyl 6-[(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]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate has a molecular weight of 580.61 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[(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]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate is sourced from PubChem (CID 162240526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).