5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid

C48H48N2O11 — CID 4992501

IUPAC5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid
SMILESCOCCOC(=O)N1C(=O)C2(c3cc(C#CC4(O)CCCCCC4)ccc31)C(C(=O)O)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccccc1OCCO
InChIInChI=1S/C48H48N2O11/c1-58-28-29-60-46(56)49-36-21-20-31(22-25-47(57)23-12-2-3-13-24-47)30-35(36)48(45(49)55)38(43(52)53)40-44(54)61-41(33-16-8-5-9-17-33)39(32-14-6-4-7-15-32)50(40)42(48)34-18-10-11-19-37(34)59-27-26-51/h4-11,14-21,30,38-42,51,57H,2-3,12-13,23-24,26-29H2,1H3,(H,52,53)
InChIKeyCGDREPJSLGBCSQ-UHFFFAOYSA-N
MW828.91 g/mol
LogP6.03
Rot. Bonds10

About 5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid

5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid (PubChem CID 4992501) has the molecular formula C48H48N2O11 and a molecular weight of 828.91 g/mol. Its IUPAC name is 5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid.

Molecular Properties

Compound Name5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid
PubChem CID4992501
Molecular FormulaC48H48N2O11
Molecular Weight828.91 g/mol
Exact Mass828.33
IUPAC Name5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid
SMILESCOCCOC(=O)N1C(=O)C2(c3cc(C#CC4(O)CCCCCC4)ccc31)C(C(=O)O)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccccc1OCCO
InChIInChI=1S/C48H48N2O11/c1-58-28-29-60-46(56)49-36-21-20-31(22-25-47(57)23-12-2-3-13-24-47)30-35(36)48(45(49)55)38(43(52)53)40-44(54)61-41(33-16-8-5-9-17-33)39(32-14-6-4-7-15-32)50(40)42(48)34-18-10-11-19-37(34)59-27-26-51/h4-11,14-21,30,38-42,51,57H,2-3,12-13,23-24,26-29H2,1H3,(H,52,53)
InChIKeyCGDREPJSLGBCSQ-UHFFFAOYSA-N
XLogP6.03
TPSA172.37 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.91
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenylspiro[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 5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid?
The IUPAC name of 5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid (CID 4992501) is 5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenylspiro[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 5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid?
The canonical SMILES for 5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid is COCCOC(=O)N1C(=O)C2(c3cc(C#CC4(O)CCCCCC4)ccc31)C(C(=O)O)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccccc1OCCO.
What is the InChIKey of 5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid?
The InChIKey is CGDREPJSLGBCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48N2O11/c1-58-28-29-60-46(56)49-36-21-20-31(22-25-47(57)23-12-2-3-13-24-47)30-35(36)48(45(49)55)38(43(52)53)40-44(54)61-41(33-16-8-5-9-17-33)39(32-14-6-4-7-15-32)50(40)42(48)34-18-10-11-19-37(34)59-27-26-51/h4-11,14-21,30,38-42,51,57H,2-3,12-13,23-24,26-29H2,1H3,(H,52,53).
What are the key properties of 5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid?
5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid has a molecular weight of 828.91 g/mol, XLogP of 6.03, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-[2-(2-hydroxyethoxy)phenyl]-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid is sourced from PubChem (CID 4992501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).