methyl 2-[[8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate

C62H66N4O12 — CID 5138408

About methyl 2-[[8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate

methyl 2-[[8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate (PubChem CID 5138408) has the molecular formula C62H66N4O12 and a molecular weight of 1059.23 g/mol. Its IUPAC name is methyl 2-[[8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: methyl 2-[[8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate
• PubChem CID: 5138408
• Molecular Formula: C62H66N4O12
• Molecular Weight: 1059.23 g/mol
• Exact Mass: 1058.47
• IUPAC Name: methyl 2-[[8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate
• SMILES: COC(=O)C(NC(=O)N1C(=O)C2(c3cc(C#CC4(O)CCCCCC4)ccc31)C(C(=O)N1CCc3cc(OC)c(OC)cc3C1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1cccc(OCCO)c1)C(C)C
• InChI: InChI=1S/C62H66N4O12/c1-38(2)51(57(69)76-5)63-60(72)65-47-24-23-39(25-29-61(73)27-14-6-7-15-28-61)33-46(47)62(59(65)71)50(56(68)64-30-26-42-35-48(74-3)49(75-4)36-44(42)37-64)53-58(70)78-54(41-19-12-9-13-20-41)52(40-17-10-8-11-18-40)66(53)55(62)43-21-16-22-45(34-43)77-32-31-67/h8-13,16-24,33-36,38,50-55,67,73H,6-7,14-15,26-28,30-32,37H2,1-5H3,(H,63,72)
• InChIKey: KFJDBULVEAFLAJ-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 193.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.23
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate?

The IUPAC name of methyl 2-[[8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate (CID 5138408) is methyl 2-[[8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate.

What is the SMILES notation for methyl 2-[[8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate?

The canonical SMILES for methyl 2-[[8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)N1C(=O)C2(c3cc(C#CC4(O)CCCCCC4)ccc31)C(C(=O)N1CCc3cc(OC)c(OC)cc3C1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1cccc(OCCO)c1)C(C)C.

What is the InChIKey of methyl 2-[[8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate?

The InChIKey is KFJDBULVEAFLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H66N4O12/c1-38(2)51(57(69)76-5)63-60(72)65-47-24-23-39(25-29-61(73)27-14-6-7-15-28-61)33-46(47)62(59(65)71)50(56(68)64-30-26-42-35-48(74-3)49(75-4)36-44(42)37-64)53-58(70)78-54(41-19-12-9-13-20-41)52(40-17-10-8-11-18-40)66(53)55(62)43-21-16-22-45(34-43)77-32-31-67/h8-13,16-24,33-36,38,50-55,67,73H,6-7,14-15,26-28,30-32,37H2,1-5H3,(H,63,72).

What are the key properties of methyl 2-[[8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate?

methyl 2-[[8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate has a molecular weight of 1059.23 g/mol, XLogP of 7.67, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 5138408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).