(4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

C58H46N4O11 — CID 6731992

IUPAC(4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
SMILESCOc1ccc(C#Cc2ccc3c(c2)[C@]2(C(=O)N3C(=O)OCc3ccc([N+](=O)[O-])cc3)[C@H](C(=O)NC[C@H](O)c3ccccc3)[C@H]3C(=O)O[C@H](c4ccccc4)[C@H](c4ccccc4)N3[C@@H]2c2ccc(O)cc2)cc1
InChIInChI=1S/C58H46N4O11/c1-71-45-30-21-36(22-31-45)17-18-37-23-32-47-46(33-37)58(56(67)60(47)57(68)72-35-38-19-26-43(27-20-38)62(69)70)49(54(65)59-34-48(64)39-11-5-2-6-12-39)51-55(66)73-52(41-15-9-4-10-16-41)50(40-13-7-3-8-14-40)61(51)53(58)42-24-28-44(63)29-25-42/h2-16,19-33,48-53,63-64H,34-35H2,1H3,(H,59,65)/t48-,49-,50-,51-,52+,53+,58-/m0/s1
InChIKeyGGBYBRGZHHMTPO-PXZSNDEKSA-N
MW975.02 g/mol
LogP8.56
Rot. Bonds11

About (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[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)-6-(4-hydroxyphenyl)-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (PubChem CID 6731992) has the molecular formula C58H46N4O11 and a molecular weight of 975.02 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[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)-6-(4-hydroxyphenyl)-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
PubChem CID6731992
Molecular FormulaC58H46N4O11
Molecular Weight975.02 g/mol
Exact Mass974.32
IUPAC Name(4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
SMILESCOc1ccc(C#Cc2ccc3c(c2)[C@]2(C(=O)N3C(=O)OCc3ccc([N+](=O)[O-])cc3)[C@H](C(=O)NC[C@H](O)c3ccccc3)[C@H]3C(=O)O[C@H](c4ccccc4)[C@H](c4ccccc4)N3[C@@H]2c2ccc(O)cc2)cc1
InChIInChI=1S/C58H46N4O11/c1-71-45-30-21-36(22-31-45)17-18-37-23-32-47-46(33-37)58(56(67)60(47)57(68)72-35-38-19-26-43(27-20-38)62(69)70)49(54(65)59-34-48(64)39-11-5-2-6-12-39)51-55(66)73-52(41-15-9-4-10-16-41)50(40-13-7-3-8-14-40)61(51)53(58)42-24-28-44(63)29-25-42/h2-16,19-33,48-53,63-64H,34-35H2,1H3,(H,59,65)/t48-,49-,50-,51-,52+,53+,58-/m0/s1
InChIKeyGGBYBRGZHHMTPO-PXZSNDEKSA-N
XLogP8.56
TPSA198.08 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.02
LogP ≤ 58.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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)-6-(4-hydroxyphenyl)-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[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)-6-(4-hydroxyphenyl)-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[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)-6-(4-hydroxyphenyl)-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (CID 6731992) is (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[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)-6-(4-hydroxyphenyl)-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[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)-6-(4-hydroxyphenyl)-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is COc1ccc(C#Cc2ccc3c(c2)[C@]2(C(=O)N3C(=O)OCc3ccc([N+](=O)[O-])cc3)[C@H](C(=O)NC[C@H](O)c3ccccc3)[C@H]3C(=O)O[C@H](c4ccccc4)[C@H](c4ccccc4)N3[C@@H]2c2ccc(O)cc2)cc1.
What is the InChIKey of (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?
The InChIKey is GGBYBRGZHHMTPO-PXZSNDEKSA-N. The full InChI is InChI=1S/C58H46N4O11/c1-71-45-30-21-36(22-31-45)17-18-37-23-32-47-46(33-37)58(56(67)60(47)57(68)72-35-38-19-26-43(27-20-38)62(69)70)49(54(65)59-34-48(64)39-11-5-2-6-12-39)51-55(66)73-52(41-15-9-4-10-16-41)50(40-13-7-3-8-14-40)61(51)53(58)42-24-28-44(63)29-25-42/h2-16,19-33,48-53,63-64H,34-35H2,1H3,(H,59,65)/t48-,49-,50-,51-,52+,53+,58-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[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)-6-(4-hydroxyphenyl)-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate has a molecular weight of 975.02 g/mol, XLogP of 8.56, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is sourced from PubChem (CID 6731992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).