2-methoxyethyl 5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-8-[(4-morpholin-4-ylphenyl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

C51H48N6O10 — CID 5202408

IUPAC2-methoxyethyl 5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-8-[(4-morpholin-4-ylphenyl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
SMILESCOCCOC(=O)N1C(=O)C2(c3cc(C#CCNC(N)=O)ccc31)C(C(=O)Nc1ccc(N3CCOCC3)cc1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(O)cc1
InChIInChI=1S/C51H48N6O10/c1-64-29-30-66-50(63)56-40-23-14-32(9-8-24-53-49(52)62)31-39(40)51(48(56)61)41(46(59)54-36-17-19-37(20-18-36)55-25-27-65-28-26-55)43-47(60)67-44(34-12-6-3-7-13-34)42(33-10-4-2-5-11-33)57(43)45(51)35-15-21-38(58)22-16-35/h2-7,10-23,31,41-45,58H,24-30H2,1H3,(H,54,59)(H3,52,53,62)
InChIKeyOPAAYBCZEWRPHJ-UHFFFAOYSA-N
MW904.98 g/mol
LogP5.34
Rot. Bonds10

About 2-methoxyethyl 5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-8-[(4-morpholin-4-ylphenyl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

2-methoxyethyl 5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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 5202408) has the molecular formula C51H48N6O10 and a molecular weight of 904.98 g/mol. Its IUPAC name is 2-methoxyethyl 5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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 Name2-methoxyethyl 5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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 CID5202408
Molecular FormulaC51H48N6O10
Molecular Weight904.98 g/mol
Exact Mass904.34
IUPAC Name2-methoxyethyl 5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-8-[(4-morpholin-4-ylphenyl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
SMILESCOCCOC(=O)N1C(=O)C2(c3cc(C#CCNC(N)=O)ccc31)C(C(=O)Nc1ccc(N3CCOCC3)cc1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(O)cc1
InChIInChI=1S/C51H48N6O10/c1-64-29-30-66-50(63)56-40-23-14-32(9-8-24-53-49(52)62)31-39(40)51(48(56)61)41(46(59)54-36-17-19-37(20-18-36)55-25-27-65-28-26-55)43-47(60)67-44(34-12-6-3-7-13-34)42(33-10-4-2-5-11-33)57(43)45(51)35-15-21-38(58)22-16-35/h2-7,10-23,31,41-45,58H,24-30H2,1H3,(H,54,59)(H3,52,53,62)
InChIKeyOPAAYBCZEWRPHJ-UHFFFAOYSA-N
XLogP5.34
TPSA202.30 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.98
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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 2-methoxyethyl 5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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 5202408) is 2-methoxyethyl 5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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 2-methoxyethyl 5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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 2-methoxyethyl 5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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 COCCOC(=O)N1C(=O)C2(c3cc(C#CCNC(N)=O)ccc31)C(C(=O)Nc1ccc(N3CCOCC3)cc1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(O)cc1.
What is the InChIKey of 2-methoxyethyl 5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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 OPAAYBCZEWRPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H48N6O10/c1-64-29-30-66-50(63)56-40-23-14-32(9-8-24-53-49(52)62)31-39(40)51(48(56)61)41(46(59)54-36-17-19-37(20-18-36)55-25-27-65-28-26-55)43-47(60)67-44(34-12-6-3-7-13-34)42(33-10-4-2-5-11-33)57(43)45(51)35-15-21-38(58)22-16-35/h2-7,10-23,31,41-45,58H,24-30H2,1H3,(H,54,59)(H3,52,53,62).
What are the key properties of 2-methoxyethyl 5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-8-[(4-morpholin-4-ylphenyl)carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?
2-methoxyethyl 5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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 904.98 g/mol, XLogP of 5.34, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-8-[(4-morpholin-4-ylphenyl)carbamoyl]-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 5202408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).