(3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid

C51H41N3O8 — CID 6731979

IUPAC(3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid
SMILESCOc1ccc(C#Cc2ccc3c(c2)[C@]2(C(=O)N3C(=O)N[C@H](C)c3ccccc3)[C@H](C(=O)O)[C@H]3C(=O)O[C@H](c4ccccc4)[C@H](c4ccccc4)N3[C@@H]2c2ccc(O)cc2)cc1
InChIInChI=1S/C51H41N3O8/c1-31(34-12-6-3-7-13-34)52-50(60)53-41-29-22-33(19-18-32-20-27-39(61-2)28-21-32)30-40(41)51(49(53)59)42(47(56)57)44-48(58)62-45(36-16-10-5-11-17-36)43(35-14-8-4-9-15-35)54(44)46(51)37-23-25-38(55)26-24-37/h3-17,20-31,42-46,55H,1-2H3,(H,52,60)(H,56,57)/t31-,42+,43+,44+,45-,46-,51+/m1/s1
InChIKeyHCQQRPKEOHHXPO-FEDHNWFQSA-N
MW823.90 g/mol
LogP8.02
Rot. Bonds7

About (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid

(3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid (PubChem CID 6731979) has the molecular formula C51H41N3O8 and a molecular weight of 823.90 g/mol. Its IUPAC name is (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid.

Molecular Properties

Compound Name(3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid
PubChem CID6731979
Molecular FormulaC51H41N3O8
Molecular Weight823.90 g/mol
Exact Mass823.29
IUPAC Name(3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid
SMILESCOc1ccc(C#Cc2ccc3c(c2)[C@]2(C(=O)N3C(=O)N[C@H](C)c3ccccc3)[C@H](C(=O)O)[C@H]3C(=O)O[C@H](c4ccccc4)[C@H](c4ccccc4)N3[C@@H]2c2ccc(O)cc2)cc1
InChIInChI=1S/C51H41N3O8/c1-31(34-12-6-3-7-13-34)52-50(60)53-41-29-22-33(19-18-32-20-27-39(61-2)28-21-32)30-40(41)51(49(53)59)42(47(56)57)44-48(58)62-45(36-16-10-5-11-17-36)43(35-14-8-4-9-15-35)54(44)46(51)37-23-25-38(55)26-24-37/h3-17,20-31,42-46,55H,1-2H3,(H,52,60)(H,56,57)/t31-,42+,43+,44+,45-,46-,51+/m1/s1
InChIKeyHCQQRPKEOHHXPO-FEDHNWFQSA-N
XLogP8.02
TPSA145.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.90
LogP ≤ 58.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid?
The IUPAC name of (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid (CID 6731979) is (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid.
What is the SMILES notation for (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid?
The canonical SMILES for (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid is COc1ccc(C#Cc2ccc3c(c2)[C@]2(C(=O)N3C(=O)N[C@H](C)c3ccccc3)[C@H](C(=O)O)[C@H]3C(=O)O[C@H](c4ccccc4)[C@H](c4ccccc4)N3[C@@H]2c2ccc(O)cc2)cc1.
What is the InChIKey of (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid?
The InChIKey is HCQQRPKEOHHXPO-FEDHNWFQSA-N. The full InChI is InChI=1S/C51H41N3O8/c1-31(34-12-6-3-7-13-34)52-50(60)53-41-29-22-33(19-18-32-20-27-39(61-2)28-21-32)30-40(41)51(49(53)59)42(47(56)57)44-48(58)62-45(36-16-10-5-11-17-36)43(35-14-8-4-9-15-35)54(44)46(51)37-23-25-38(55)26-24-37/h3-17,20-31,42-46,55H,1-2H3,(H,52,60)(H,56,57)/t31-,42+,43+,44+,45-,46-,51+/m1/s1.
What are the key properties of (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid?
(3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid has a molecular weight of 823.90 g/mol, XLogP of 8.02, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid is sourced from PubChem (CID 6731979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).