dimethyl 2-[3-[6-[2-(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 3430681

IUPACdimethyl 2-[3-[6-[2-(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
SMILESCOCCOC(=O)N1C(=O)C2(c3cc(C#CCC(C(=O)OC)C(=O)OC)ccc31)C(C(=O)N1CCN(c3ncccn3)CC1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccccc1OCCO
InChIInChI=1S/C55H54N6O13/c1-69-32-33-73-54(68)60-41-23-22-35(14-12-20-39(49(64)70-2)50(65)71-3)34-40(41)55(52(60)67)43(48(63)58-26-28-59(29-27-58)53-56-24-13-25-57-53)45-51(66)74-46(37-17-8-5-9-18-37)44(36-15-6-4-7-16-36)61(45)47(55)38-19-10-11-21-42(38)72-31-30-62/h4-11,13,15-19,21-25,34,39,43-47,62H,20,26-33H2,1-3H3
InChIKeyNMHFAXRTWCWMAY-UHFFFAOYSA-N
MW1007.07 g/mol
LogP4.35
Rot. Bonds14

About dimethyl 2-[3-[6-[2-(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-[6-[2-(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 3430681) has the molecular formula C55H54N6O13 and a molecular weight of 1007.07 g/mol. Its IUPAC name is dimethyl 2-[3-[6-[2-(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 Namedimethyl 2-[3-[6-[2-(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 CID3430681
Molecular FormulaC55H54N6O13
Molecular Weight1007.07 g/mol
Exact Mass1006.37
IUPAC Namedimethyl 2-[3-[6-[2-(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
SMILESCOCCOC(=O)N1C(=O)C2(c3cc(C#CCC(C(=O)OC)C(=O)OC)ccc31)C(C(=O)N1CCN(c3ncccn3)CC1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccccc1OCCO
InChIInChI=1S/C55H54N6O13/c1-69-32-33-73-54(68)60-41-23-22-35(14-12-20-39(49(64)70-2)50(65)71-3)34-40(41)55(52(60)67)43(48(63)58-26-28-59(29-27-58)53-56-24-13-25-57-53)45-51(66)74-46(37-17-8-5-9-18-37)44(36-15-6-4-7-16-36)61(45)47(55)38-19-10-11-21-42(38)72-31-30-62/h4-11,13,15-19,21-25,34,39,43-47,62H,20,26-33H2,1-3H3
InChIKeyNMHFAXRTWCWMAY-UHFFFAOYSA-N
XLogP4.35
TPSA216.77 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.07
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

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'}

Analyze dimethyl 2-[3-[6-[2-(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[3-[6-[2-(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-[6-[2-(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 3430681) is dimethyl 2-[3-[6-[2-(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-[6-[2-(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-[6-[2-(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)C2(c3cc(C#CCC(C(=O)OC)C(=O)OC)ccc31)C(C(=O)N1CCN(c3ncccn3)CC1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccccc1OCCO.
What is the InChIKey of dimethyl 2-[3-[6-[2-(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 NMHFAXRTWCWMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H54N6O13/c1-69-32-33-73-54(68)60-41-23-22-35(14-12-20-39(49(64)70-2)50(65)71-3)34-40(41)55(52(60)67)43(48(63)58-26-28-59(29-27-58)53-56-24-13-25-57-53)45-51(66)74-46(37-17-8-5-9-18-37)44(36-15-6-4-7-16-36)61(45)47(55)38-19-10-11-21-42(38)72-31-30-62/h4-11,13,15-19,21-25,34,39,43-47,62H,20,26-33H2,1-3H3.
What are the key properties of dimethyl 2-[3-[6-[2-(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-[6-[2-(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-[6-[2-(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 3430681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).