(4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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]-1'-carboxylate

C54H48N4O10 — CID 6731292

IUPAC(4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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]-1'-carboxylate
SMILESC=CCNC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(OCCO)cc2)[C@@]12C(=O)N(C(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccc(C#CC3=CCCCC3)cc12
InChIInChI=1S/C54H48N4O10/c1-2-30-55-50(60)45-47-51(61)68-48(39-16-10-5-11-17-39)46(38-14-8-4-9-15-38)57(47)49(40-23-27-42(28-24-40)66-32-31-59)54(45)43-33-36(19-18-35-12-6-3-7-13-35)22-29-44(43)56(52(54)62)53(63)67-34-37-20-25-41(26-21-37)58(64)65/h2,4-5,8-12,14-17,20-29,33,45-49,59H,1,3,6-7,13,30-32,34H2,(H,55,60)/t45-,46-,47-,48+,49+,54-/m0/s1
InChIKeyWLXZRZMUEPQMDA-OUNWZEBKSA-N
MW913.00 g/mol
LogP8.12
Rot. Bonds12

About (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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]-1'-carboxylate

(4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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]-1'-carboxylate (PubChem CID 6731292) has the molecular formula C54H48N4O10 and a molecular weight of 913.00 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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]-1'-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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]-1'-carboxylate
PubChem CID6731292
Molecular FormulaC54H48N4O10
Molecular Weight913.00 g/mol
Exact Mass912.34
IUPAC Name(4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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]-1'-carboxylate
SMILESC=CCNC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(OCCO)cc2)[C@@]12C(=O)N(C(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccc(C#CC3=CCCCC3)cc12
InChIInChI=1S/C54H48N4O10/c1-2-30-55-50(60)45-47-51(61)68-48(39-16-10-5-11-17-39)46(38-14-8-4-9-15-38)57(47)49(40-23-27-42(28-24-40)66-32-31-59)54(45)43-33-36(19-18-35-12-6-3-7-13-35)22-29-44(43)56(52(54)62)53(63)67-34-37-20-25-41(26-21-37)58(64)65/h2,4-5,8-12,14-17,20-29,33,45-49,59H,1,3,6-7,13,30-32,34H2,(H,55,60)/t45-,46-,47-,48+,49+,54-/m0/s1
InChIKeyWLXZRZMUEPQMDA-OUNWZEBKSA-N
XLogP8.12
TPSA177.85 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.00
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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]-1'-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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]-1'-carboxylate (CID 6731292) is (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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]-1'-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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]-1'-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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]-1'-carboxylate is C=CCNC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(OCCO)cc2)[C@@]12C(=O)N(C(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccc(C#CC3=CCCCC3)cc12.
What is the InChIKey of (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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]-1'-carboxylate?
The InChIKey is WLXZRZMUEPQMDA-OUNWZEBKSA-N. The full InChI is InChI=1S/C54H48N4O10/c1-2-30-55-50(60)45-47-51(61)68-48(39-16-10-5-11-17-39)46(38-14-8-4-9-15-38)57(47)49(40-23-27-42(28-24-40)66-32-31-59)54(45)43-33-36(19-18-35-12-6-3-7-13-35)22-29-44(43)56(52(54)62)53(63)67-34-37-20-25-41(26-21-37)58(64)65/h2,4-5,8-12,14-17,20-29,33,45-49,59H,1,3,6-7,13,30-32,34H2,(H,55,60)/t45-,46-,47-,48+,49+,54-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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]-1'-carboxylate?
(4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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]-1'-carboxylate has a molecular weight of 913.00 g/mol, XLogP of 8.12, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-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]-1'-carboxylate is sourced from PubChem (CID 6731292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).