dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate

C55H54N6O13 — CID 6730276

About dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate

dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate (PubChem CID 6730276) has the molecular formula C55H54N6O13 and a molecular weight of 1007.07 g/mol. Its IUPAC name is dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate.

Molecular Properties

• Compound Name: dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate
• PubChem CID: 6730276
• Molecular Formula: C55H54N6O13
• Molecular Weight: 1007.07 g/mol
• Exact Mass: 1006.37
• IUPAC Name: dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate
• SMILES: COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CCC(C(=O)OC)C(=O)OC)ccc31)[C@H](c1cccc(OCCO)c1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)N1CCN(c2ncccn2)CC1
• InChI: InChI=1S/C55H54N6O13/c1-69-31-32-73-54(68)60-42-22-21-35(13-10-20-40(49(64)70-2)50(65)71-3)33-41(42)55(52(60)67)43(48(63)58-25-27-59(28-26-58)53-56-23-12-24-57-53)45-51(66)74-46(37-16-8-5-9-17-37)44(36-14-6-4-7-15-36)61(45)47(55)38-18-11-19-39(34-38)72-30-29-62/h4-9,11-12,14-19,21-24,33-34,40,43-47,62H,20,25-32H2,1-3H3/t43-,44-,45-,46+,47+,55-/m1/s1
• InChIKey: UBSRGWMTZXMDMU-DFSPRCJXSA-N
• XLogP: 4.35
• TPSA: 216.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.07
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate?

The IUPAC name of dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate (CID 6730276) is dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate.

What is the SMILES notation for dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate?

The canonical SMILES for dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate is COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CCC(C(=O)OC)C(=O)OC)ccc31)[C@H](c1cccc(OCCO)c1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)N1CCN(c2ncccn2)CC1.

What is the InChIKey of dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate?

The InChIKey is UBSRGWMTZXMDMU-DFSPRCJXSA-N. The full InChI is InChI=1S/C55H54N6O13/c1-69-31-32-73-54(68)60-42-22-21-35(13-10-20-40(49(64)70-2)50(65)71-3)33-41(42)55(52(60)67)43(48(63)58-25-27-59(28-26-58)53-56-23-12-24-57-53)45-51(66)74-46(37-16-8-5-9-17-37)44(36-14-6-4-7-15-36)61(45)47(55)38-18-11-19-39(34-38)72-30-29-62/h4-9,11-12,14-19,21-24,33-34,40,43-47,62H,20,25-32H2,1-3H3/t43-,44-,45-,46+,47+,55-/m1/s1.

What are the key properties of dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate?

dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate has a molecular weight of 1007.07 g/mol, XLogP of 4.35, 14 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-6-[3-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenyl-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate is sourced from PubChem (CID 6730276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).