dimethyl 2-[3-[8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-hydroxyphenyl)-1'-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate

C60H59N5O14 — CID 4541119

IUPACdimethyl 2-[3-[8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-hydroxyphenyl)-1'-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[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)C1(C(=O)N2C(=O)NC(C(=O)OC)C(C)C)C(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)C2C(=O)OC(c3ccccc3)C(c3ccccc3)N2C1c1ccc(O)cc1)C(=O)OC
InChIInChI=1S/C60H59N5O14/c1-35(2)48(56(70)76-5)61-59(73)64-44-25-19-36(13-12-18-42(54(68)74-3)55(69)75-4)31-43(44)60(58(64)72)47(53(67)63-29-27-62(28-30-63)33-37-20-26-45-46(32-37)78-34-77-45)50-57(71)79-51(39-16-10-7-11-17-39)49(38-14-8-6-9-15-38)65(50)52(60)40-21-23-41(66)24-22-40/h6-11,14-17,19-26,31-32,35,42,47-52,66H,18,27-30,33-34H2,1-5H3,(H,61,73)
InChIKeyCUJOXSPSEMTXNO-UHFFFAOYSA-N
MW1074.15 g/mol
LogP5.74
Rot. Bonds12

About dimethyl 2-[3-[8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-hydroxyphenyl)-1'-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[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-[8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-hydroxyphenyl)-1'-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate (PubChem CID 4541119) has the molecular formula C60H59N5O14 and a molecular weight of 1074.15 g/mol. Its IUPAC name is dimethyl 2-[3-[8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-hydroxyphenyl)-1'-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[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-[8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-hydroxyphenyl)-1'-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate
PubChem CID4541119
Molecular FormulaC60H59N5O14
Molecular Weight1074.15 g/mol
Exact Mass1073.41
IUPAC Namedimethyl 2-[3-[8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-hydroxyphenyl)-1'-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[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)C1(C(=O)N2C(=O)NC(C(=O)OC)C(C)C)C(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)C2C(=O)OC(c3ccccc3)C(c3ccccc3)N2C1c1ccc(O)cc1)C(=O)OC
InChIInChI=1S/C60H59N5O14/c1-35(2)48(56(70)76-5)61-59(73)64-44-25-19-36(13-12-18-42(54(68)74-3)55(69)75-4)31-43(44)60(58(64)72)47(53(67)63-29-27-62(28-30-63)33-37-20-26-45-46(32-37)78-34-77-45)50-57(71)79-51(39-16-10-7-11-17-39)49(38-14-8-6-9-15-38)65(50)52(60)40-21-23-41(66)24-22-40/h6-11,14-17,19-26,31-32,35,42,47-52,66H,18,27-30,33-34H2,1-5H3,(H,61,73)
InChIKeyCUJOXSPSEMTXNO-UHFFFAOYSA-N
XLogP5.74
TPSA220.09 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001074.15
LogP ≤ 55.74
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-[8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-hydroxyphenyl)-1'-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[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-[8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-hydroxyphenyl)-1'-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[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-[8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-hydroxyphenyl)-1'-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate (CID 4541119) is dimethyl 2-[3-[8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-hydroxyphenyl)-1'-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[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-[8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-hydroxyphenyl)-1'-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[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-[8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-hydroxyphenyl)-1'-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[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)C1(C(=O)N2C(=O)NC(C(=O)OC)C(C)C)C(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)C2C(=O)OC(c3ccccc3)C(c3ccccc3)N2C1c1ccc(O)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[3-[8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-hydroxyphenyl)-1'-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[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 CUJOXSPSEMTXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H59N5O14/c1-35(2)48(56(70)76-5)61-59(73)64-44-25-19-36(13-12-18-42(54(68)74-3)55(69)75-4)31-43(44)60(58(64)72)47(53(67)63-29-27-62(28-30-63)33-37-20-26-45-46(32-37)78-34-77-45)50-57(71)79-51(39-16-10-7-11-17-39)49(38-14-8-6-9-15-38)65(50)52(60)40-21-23-41(66)24-22-40/h6-11,14-17,19-26,31-32,35,42,47-52,66H,18,27-30,33-34H2,1-5H3,(H,61,73).
What are the key properties of dimethyl 2-[3-[8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-hydroxyphenyl)-1'-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[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-[8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-hydroxyphenyl)-1'-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[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 1074.15 g/mol, XLogP of 5.74, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[3-[8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-hydroxyphenyl)-1'-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[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 4541119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).