(3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide

C61H54N4O9 — CID 6731378

IUPAC(3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide
SMILESCOc1ccc(C#Cc2ccc3c(c2)[C@]2(C(=O)N3C(=O)N[C@H](C)c3ccccc3)[C@H](C(=O)NC[C@H](O)c3ccccc3)[C@H]3C(=O)O[C@H](c4ccccc4)[C@H](c4ccccc4)N3[C@@H]2c2cccc(OCCO)c2)cc1
InChIInChI=1S/C61H54N4O9/c1-39(42-16-7-3-8-17-42)63-60(71)64-50-33-30-41(27-26-40-28-31-47(72-2)32-29-40)36-49(50)61(59(64)70)52(57(68)62-38-51(67)43-18-9-4-10-19-43)54-58(69)74-55(45-22-13-6-14-23-45)53(44-20-11-5-12-21-44)65(54)56(61)46-24-15-25-48(37-46)73-35-34-66/h3-25,28-33,36-37,39,51-56,66-67H,34-35,38H2,1-2H3,(H,62,68)(H,63,71)/t39-,51+,52+,53+,54+,55-,56-,61+/m1/s1
InChIKeyMQUQYJCOVNNYJY-DEQJBNLISA-N
MW987.12 g/mol
LogP8.45
Rot. Bonds13

About (3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide

(3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide (PubChem CID 6731378) has the molecular formula C61H54N4O9 and a molecular weight of 987.12 g/mol. Its IUPAC name is (3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide.

Molecular Properties

Compound Name(3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide
PubChem CID6731378
Molecular FormulaC61H54N4O9
Molecular Weight987.12 g/mol
Exact Mass986.39
IUPAC Name(3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide
SMILESCOc1ccc(C#Cc2ccc3c(c2)[C@]2(C(=O)N3C(=O)N[C@H](C)c3ccccc3)[C@H](C(=O)NC[C@H](O)c3ccccc3)[C@H]3C(=O)O[C@H](c4ccccc4)[C@H](c4ccccc4)N3[C@@H]2c2cccc(OCCO)c2)cc1
InChIInChI=1S/C61H54N4O9/c1-39(42-16-7-3-8-17-42)63-60(71)64-50-33-30-41(27-26-40-28-31-47(72-2)32-29-40)36-49(50)61(59(64)70)52(57(68)62-38-51(67)43-18-9-4-10-19-43)54-58(69)74-55(45-22-13-6-14-23-45)53(44-20-11-5-12-21-44)65(54)56(61)46-24-15-25-48(37-46)73-35-34-66/h3-25,28-33,36-37,39,51-56,66-67H,34-35,38H2,1-2H3,(H,62,68)(H,63,71)/t39-,51+,52+,53+,54+,55-,56-,61+/m1/s1
InChIKeyMQUQYJCOVNNYJY-DEQJBNLISA-N
XLogP8.45
TPSA166.97 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.12
LogP ≤ 58.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?
The IUPAC name of (3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide (CID 6731378) is (3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide.
What is the SMILES notation for (3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?
The canonical SMILES for (3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide is COc1ccc(C#Cc2ccc3c(c2)[C@]2(C(=O)N3C(=O)N[C@H](C)c3ccccc3)[C@H](C(=O)NC[C@H](O)c3ccccc3)[C@H]3C(=O)O[C@H](c4ccccc4)[C@H](c4ccccc4)N3[C@@H]2c2cccc(OCCO)c2)cc1.
What is the InChIKey of (3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?
The InChIKey is MQUQYJCOVNNYJY-DEQJBNLISA-N. The full InChI is InChI=1S/C61H54N4O9/c1-39(42-16-7-3-8-17-42)63-60(71)64-50-33-30-41(27-26-40-28-31-47(72-2)32-29-40)36-49(50)61(59(64)70)52(57(68)62-38-51(67)43-18-9-4-10-19-43)54-58(69)74-55(45-22-13-6-14-23-45)53(44-20-11-5-12-21-44)65(54)56(61)46-24-15-25-48(37-46)73-35-34-66/h3-25,28-33,36-37,39,51-56,66-67H,34-35,38H2,1-2H3,(H,62,68)(H,63,71)/t39-,51+,52+,53+,54+,55-,56-,61+/m1/s1.
What are the key properties of (3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?
(3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide has a molecular weight of 987.12 g/mol, XLogP of 8.45, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R,7R,8S,8aS)-6-[3-(2-hydroxyethoxy)phenyl]-8-N-[(2R)-2-hydroxy-2-phenylethyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1-N'-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide is sourced from PubChem (CID 6731378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).