methyl 2-[[8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[4-(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

C53H54N4O11 — CID 3529420

About methyl 2-[[8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[4-(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)-6-[4-(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 3529420) has the molecular formula C53H54N4O11 and a molecular weight of 923.03 g/mol. Its IUPAC name is methyl 2-[[8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[4-(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)-6-[4-(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: 3529420
• Molecular Formula: C53H54N4O11
• Molecular Weight: 923.03 g/mol
• Exact Mass: 922.38
• IUPAC Name: methyl 2-[[8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[4-(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(c3ccccc31)C(C(=O)N1CCc3cc(OC)c(OC)cc3C1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(OCCO)cc1)C(C)C
• InChI: InChI=1S/C53H54N4O11/c1-31(2)43(49(60)66-5)54-52(63)56-39-19-13-12-18-38(39)53(51(56)62)42(48(59)55-25-24-35-28-40(64-3)41(65-4)29-36(35)30-55)45-50(61)68-46(33-16-10-7-11-17-33)44(32-14-8-6-9-15-32)57(45)47(53)34-20-22-37(23-21-34)67-27-26-58/h6-23,28-29,31,42-47,58H,24-27,30H2,1-5H3,(H,54,63)
• InChIKey: QDRHQAVLGYGPIF-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 173.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.03
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[4-(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)-6-[4-(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 3529420) is methyl 2-[[8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[4-(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)-6-[4-(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)-6-[4-(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(c3ccccc31)C(C(=O)N1CCc3cc(OC)c(OC)cc3C1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(OCCO)cc1)C(C)C.

What is the InChIKey of methyl 2-[[8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[4-(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 QDRHQAVLGYGPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H54N4O11/c1-31(2)43(49(60)66-5)54-52(63)56-39-19-13-12-18-38(39)53(51(56)62)42(48(59)55-25-24-35-28-40(64-3)41(65-4)29-36(35)30-55)45-50(61)68-46(33-16-10-7-11-17-33)44(32-14-8-6-9-15-32)57(45)47(53)34-20-22-37(23-21-34)67-27-26-58/h6-23,28-29,31,42-47,58H,24-27,30H2,1-5H3,(H,54,63).

What are the key properties of methyl 2-[[8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[4-(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)-6-[4-(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 923.03 g/mol, XLogP of 6.23, 12 rotatable bonds, 2 hydrogen bond donors, and 12 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)-6-[4-(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 3529420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).