dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-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

C58H56N4O14 — CID 6731182

IUPACdimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-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)[C@]1(C(=O)N2C(=O)OCc2ccc([N+](=O)[O-])cc2)[C@H](C(=O)N2CCCCCCC2)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccc(OCCO)cc1)C(=O)OC
InChIInChI=1S/C58H56N4O14/c1-72-53(65)44(54(66)73-2)20-14-15-37-23-30-46-45(35-37)58(56(68)60(46)57(69)75-36-38-21-26-42(27-22-38)62(70)71)47(52(64)59-31-12-4-3-5-13-32-59)49-55(67)76-50(40-18-10-7-11-19-40)48(39-16-8-6-9-17-39)61(49)51(58)41-24-28-43(29-25-41)74-34-33-63/h6-11,16-19,21-30,35,44,47-51,63H,3-5,12-13,20,31-34,36H2,1-2H3/t47-,48-,49-,50+,51+,58-/m0/s1
InChIKeyXQJPPGFKOFRCJN-SFFPDWBNSA-N
MW1033.10 g/mol
LogP7.46
Rot. Bonds13

About dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-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-[(3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-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 6731182) has the molecular formula C58H56N4O14 and a molecular weight of 1033.10 g/mol. Its IUPAC name is dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-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-[(3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-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 CID6731182
Molecular FormulaC58H56N4O14
Molecular Weight1033.10 g/mol
Exact Mass1032.38
IUPAC Namedimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-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)[C@]1(C(=O)N2C(=O)OCc2ccc([N+](=O)[O-])cc2)[C@H](C(=O)N2CCCCCCC2)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccc(OCCO)cc1)C(=O)OC
InChIInChI=1S/C58H56N4O14/c1-72-53(65)44(54(66)73-2)20-14-15-37-23-30-46-45(35-37)58(56(68)60(46)57(69)75-36-38-21-26-42(27-22-38)62(70)71)47(52(64)59-31-12-4-3-5-13-32-59)49-55(67)76-50(40-18-10-7-11-19-40)48(39-16-8-6-9-17-39)61(49)51(58)41-24-28-43(29-25-41)74-34-33-63/h6-11,16-19,21-30,35,44,47-51,63H,3-5,12-13,20,31-34,36H2,1-2H3/t47-,48-,49-,50+,51+,58-/m0/s1
InChIKeyXQJPPGFKOFRCJN-SFFPDWBNSA-N
XLogP7.46
TPSA221.66 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.10
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-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-[(3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-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-[(3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-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 6731182) is dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-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-[(3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-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-[(3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-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)[C@]1(C(=O)N2C(=O)OCc2ccc([N+](=O)[O-])cc2)[C@H](C(=O)N2CCCCCCC2)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccc(OCCO)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-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 XQJPPGFKOFRCJN-SFFPDWBNSA-N. The full InChI is InChI=1S/C58H56N4O14/c1-72-53(65)44(54(66)73-2)20-14-15-37-23-30-46-45(35-37)58(56(68)60(46)57(69)75-36-38-21-26-42(27-22-38)62(70)71)47(52(64)59-31-12-4-3-5-13-32-59)49-55(67)76-50(40-18-10-7-11-19-40)48(39-16-8-6-9-17-39)61(49)51(58)41-24-28-43(29-25-41)74-34-33-63/h6-11,16-19,21-30,35,44,47-51,63H,3-5,12-13,20,31-34,36H2,1-2H3/t47-,48-,49-,50+,51+,58-/m0/s1.
What are the key properties of dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-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-[(3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-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 1033.10 g/mol, XLogP of 7.46, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-8-(azocane-1-carbonyl)-6-[4-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-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 6731182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).