dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate

C54H48N4O14 — CID 6731482

IUPACdimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate
SMILESC=CCNC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2cccc(OCCO)c2)[C@@]12C(=O)N(C(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccc(C#CCC(C(=O)OC)C(=O)OC)cc12
InChIInChI=1S/C54H48N4O14/c1-4-27-55-48(60)43-45-51(63)72-46(36-16-9-6-10-17-36)44(35-14-7-5-8-15-35)57(45)47(37-18-12-19-39(31-37)70-29-28-59)54(43)41-30-33(13-11-20-40(49(61)68-2)50(62)69-3)23-26-42(41)56(52(54)64)53(65)71-32-34-21-24-38(25-22-34)58(66)67/h4-10,12,14-19,21-26,30-31,40,43-47,59H,1,20,27-29,32H2,2-3H3,(H,55,60)/t43-,44-,45-,46+,47+,54-/m0/s1
InChIKeyPQLCZTSQGNGHBX-FYCVQALASA-N
MW976.99 g/mol
LogP5.97
Rot. Bonds15

About dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)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-[(3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)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 6731482) has the molecular formula C54H48N4O14 and a molecular weight of 976.99 g/mol. Its IUPAC name is dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)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-[(3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate
PubChem CID6731482
Molecular FormulaC54H48N4O14
Molecular Weight976.99 g/mol
Exact Mass976.32
IUPAC Namedimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate
SMILESC=CCNC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2cccc(OCCO)c2)[C@@]12C(=O)N(C(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccc(C#CCC(C(=O)OC)C(=O)OC)cc12
InChIInChI=1S/C54H48N4O14/c1-4-27-55-48(60)43-45-51(63)72-46(36-16-9-6-10-17-36)44(35-14-7-5-8-15-35)57(45)47(37-18-12-19-39(31-37)70-29-28-59)54(43)41-30-33(13-11-20-40(49(61)68-2)50(62)69-3)23-26-42(41)56(52(54)64)53(65)71-32-34-21-24-38(25-22-34)58(66)67/h4-10,12,14-19,21-26,30-31,40,43-47,59H,1,20,27-29,32H2,2-3H3,(H,55,60)/t43-,44-,45-,46+,47+,54-/m0/s1
InChIKeyPQLCZTSQGNGHBX-FYCVQALASA-N
XLogP5.97
TPSA230.45 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500976.99
LogP ≤ 55.97
H-Bond Donors ≤ 52
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)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-[(3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)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-[(3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate (CID 6731482) is dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)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-[(3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)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-[(3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate is C=CCNC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2cccc(OCCO)c2)[C@@]12C(=O)N(C(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccc(C#CCC(C(=O)OC)C(=O)OC)cc12.
What is the InChIKey of dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)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 PQLCZTSQGNGHBX-FYCVQALASA-N. The full InChI is InChI=1S/C54H48N4O14/c1-4-27-55-48(60)43-45-51(63)72-46(36-16-9-6-10-17-36)44(35-14-7-5-8-15-35)57(45)47(37-18-12-19-39(31-37)70-29-28-59)54(43)41-30-33(13-11-20-40(49(61)68-2)50(62)69-3)23-26-42(41)56(52(54)64)53(65)71-32-34-21-24-38(25-22-34)58(66)67/h4-10,12,14-19,21-26,30-31,40,43-47,59H,1,20,27-29,32H2,2-3H3,(H,55,60)/t43-,44-,45-,46+,47+,54-/m0/s1.
What are the key properties of dimethyl 2-[3-[(3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)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-[(3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)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 976.99 g/mol, XLogP of 5.97, 15 rotatable bonds, 2 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)-6-[3-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)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 6731482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).