methyl 7-[[(12Z)-19,19-dimethyl-9,18-dioxo-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-heptaen-5-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate

C33H34N8O5 — CID 155363482

About methyl 7-[[(12Z)-19,19-dimethyl-9,18-dioxo-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-heptaen-5-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate

methyl 7-[[(12Z)-19,19-dimethyl-9,18-dioxo-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-heptaen-5-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate (PubChem CID 155363482) has the molecular formula C33H34N8O5 and a molecular weight of 622.69 g/mol. Its IUPAC name is methyl 7-[[(12Z)-19,19-dimethyl-9,18-dioxo-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-heptaen-5-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate.

Molecular Properties

• Compound Name: methyl 7-[[(12Z)-19,19-dimethyl-9,18-dioxo-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-heptaen-5-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate
• PubChem CID: 155363482
• Molecular Formula: C33H34N8O5
• Molecular Weight: 622.69 g/mol
• Exact Mass: 622.27
• IUPAC Name: methyl 7-[[(12Z)-19,19-dimethyl-9,18-dioxo-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-heptaen-5-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate
• SMILES: COC(=O)N1Cc2cc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4c(n3)N(CCC/C=C\C5)C(=O)C(C)(C)O4)ccc2C2(CC2)C1
• InChI: InChI=1S/C33H34N8O5/c1-32(2)29(43)39-14-6-4-5-7-15-40-28(42)22-17-34-30(37-26(22)41(40)25-11-10-24(46-32)27(39)36-25)35-21-8-9-23-20(16-21)18-38(31(44)45-3)19-33(23)12-13-33/h5,7-11,16-17H,4,6,12-15,18-19H2,1-3H3,(H,34,35,37)/b7-5-
• InChIKey: PDYCBXJZLUNLJP-ALCCZGGFSA-N
• XLogP: 4.19
• TPSA: 136.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.69
LogP ≤ 5	4.19
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-[[(12Z)-19,19-dimethyl-9,18-dioxo-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-heptaen-5-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate?

The IUPAC name of methyl 7-[[(12Z)-19,19-dimethyl-9,18-dioxo-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-heptaen-5-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate (CID 155363482) is methyl 7-[[(12Z)-19,19-dimethyl-9,18-dioxo-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-heptaen-5-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate.

What is the SMILES notation for methyl 7-[[(12Z)-19,19-dimethyl-9,18-dioxo-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-heptaen-5-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate?

The canonical SMILES for methyl 7-[[(12Z)-19,19-dimethyl-9,18-dioxo-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-heptaen-5-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate is COC(=O)N1Cc2cc(Nc3ncc4c(=O)n5n(c4n3)-c3ccc4c(n3)N(CCC/C=C\C5)C(=O)C(C)(C)O4)ccc2C2(CC2)C1.

What is the InChIKey of methyl 7-[[(12Z)-19,19-dimethyl-9,18-dioxo-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-heptaen-5-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate?

The InChIKey is PDYCBXJZLUNLJP-ALCCZGGFSA-N. The full InChI is InChI=1S/C33H34N8O5/c1-32(2)29(43)39-14-6-4-5-7-15-40-28(42)22-17-34-30(37-26(22)41(40)25-11-10-24(46-32)27(39)36-25)35-21-8-9-23-20(16-21)18-38(31(44)45-3)19-33(23)12-13-33/h5,7-11,16-17H,4,6,12-15,18-19H2,1-3H3,(H,34,35,37)/b7-5-.

What are the key properties of methyl 7-[[(12Z)-19,19-dimethyl-9,18-dioxo-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-heptaen-5-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate?

methyl 7-[[(12Z)-19,19-dimethyl-9,18-dioxo-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-heptaen-5-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate has a molecular weight of 622.69 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[[(12Z)-19,19-dimethyl-9,18-dioxo-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-heptaen-5-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate is sourced from PubChem (CID 155363482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).