dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-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

C56H55N7O12 — CID 6730894

IUPACdimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-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
SMILESCOC(=O)C(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2C(=O)N[C@H](C(=O)OC)C(C)C)[C@H](c2ccc(O)cc2)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(=O)N1CCN(c2ncccn2)CC1)C(=O)OC
InChIInChI=1S/C56H55N7O12/c1-33(2)43(51(68)74-5)59-55(71)62-41-25-20-34(14-12-19-39(49(66)72-3)50(67)73-4)32-40(41)56(53(62)70)42(48(65)60-28-30-61(31-29-60)54-57-26-13-27-58-54)45-52(69)75-46(36-17-10-7-11-18-36)44(35-15-8-6-9-16-35)63(45)47(56)37-21-23-38(64)24-22-37/h6-11,13,15-18,20-27,32-33,39,42-47,64H,19,28-31H2,1-5H3,(H,59,71)/t42-,43+,44-,45-,46+,47+,56-/m1/s1
InChIKeyRGENCFDRWPQETE-PHYVGRFQSA-N
MW1018.09 g/mol
LogP4.81
Rot. Bonds11

About dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-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-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-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 6730894) has the molecular formula C56H55N7O12 and a molecular weight of 1018.09 g/mol. Its IUPAC name is dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-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-[(3S,4R,6S,7S,8R,8aR)-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-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 CID6730894
Molecular FormulaC56H55N7O12
Molecular Weight1018.09 g/mol
Exact Mass1017.39
IUPAC Namedimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-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
SMILESCOC(=O)C(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2C(=O)N[C@H](C(=O)OC)C(C)C)[C@H](c2ccc(O)cc2)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(=O)N1CCN(c2ncccn2)CC1)C(=O)OC
InChIInChI=1S/C56H55N7O12/c1-33(2)43(51(68)74-5)59-55(71)62-41-25-20-34(14-12-19-39(49(66)72-3)50(67)73-4)32-40(41)56(53(62)70)42(48(65)60-28-30-61(31-29-60)54-57-26-13-27-58-54)45-52(69)75-46(36-17-10-7-11-18-36)44(35-15-8-6-9-16-35)63(45)47(56)37-21-23-38(64)24-22-37/h6-11,13,15-18,20-27,32-33,39,42-47,64H,19,28-31H2,1-5H3,(H,59,71)/t42-,43+,44-,45-,46+,47+,56-/m1/s1
InChIKeyRGENCFDRWPQETE-PHYVGRFQSA-N
XLogP4.81
TPSA227.41 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001018.09
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-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-[(3S,4R,6S,7S,8R,8aR)-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-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-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-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 6730894) is dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-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-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-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-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-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 COC(=O)C(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2C(=O)N[C@H](C(=O)OC)C(C)C)[C@H](c2ccc(O)cc2)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(=O)N1CCN(c2ncccn2)CC1)C(=O)OC.
What is the InChIKey of dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-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 RGENCFDRWPQETE-PHYVGRFQSA-N. The full InChI is InChI=1S/C56H55N7O12/c1-33(2)43(51(68)74-5)59-55(71)62-41-25-20-34(14-12-19-39(49(66)72-3)50(67)73-4)32-40(41)56(53(62)70)42(48(65)60-28-30-61(31-29-60)54-57-26-13-27-58-54)45-52(69)75-46(36-17-10-7-11-18-36)44(35-15-8-6-9-16-35)63(45)47(56)37-21-23-38(64)24-22-37/h6-11,13,15-18,20-27,32-33,39,42-47,64H,19,28-31H2,1-5H3,(H,59,71)/t42-,43+,44-,45-,46+,47+,56-/m1/s1.
What are the key properties of dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-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-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-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 1018.09 g/mol, XLogP of 4.81, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[3-[(3S,4R,6S,7S,8R,8aR)-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-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 6730894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).