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

C49H43N7O9 — CID 3298384

IUPAC2-methoxyethyl 8-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-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)NCc1nc3ccccc3[nH]1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(O)cc1
InChIInChI=1S/C49H43N7O9/c1-63-25-26-64-48(62)55-37-23-18-29(11-10-24-51-47(50)61)27-34(37)49(46(55)60)39(44(58)52-28-38-53-35-16-8-9-17-36(35)54-38)41-45(59)65-42(31-14-6-3-7-15-31)40(30-12-4-2-5-13-30)56(41)43(49)32-19-21-33(57)22-20-32/h2-9,12-23,27,39-43,57H,24-26,28H2,1H3,(H,52,58)(H,53,54)(H3,50,51,61)
InChIKeyGFZFJRPQEAOEHZ-UHFFFAOYSA-N
MW873.92 g/mol
LogP5.05
Rot. Bonds10

About 2-methoxyethyl 8-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-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 8-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-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 3298384) has the molecular formula C49H43N7O9 and a molecular weight of 873.92 g/mol. Its IUPAC name is 2-methoxyethyl 8-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-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 8-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-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 CID3298384
Molecular FormulaC49H43N7O9
Molecular Weight873.92 g/mol
Exact Mass873.31
IUPAC Name2-methoxyethyl 8-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-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)NCc1nc3ccccc3[nH]1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(O)cc1
InChIInChI=1S/C49H43N7O9/c1-63-25-26-64-48(62)55-37-23-18-29(11-10-24-51-47(50)61)27-34(37)49(46(55)60)39(44(58)52-28-38-53-35-16-8-9-17-36(35)54-38)41-45(59)65-42(31-14-6-3-7-15-31)40(30-12-4-2-5-13-30)56(41)43(49)32-19-21-33(57)22-20-32/h2-9,12-23,27,39-43,57H,24-26,28H2,1H3,(H,52,58)(H,53,54)(H3,50,51,61)
InChIKeyGFZFJRPQEAOEHZ-UHFFFAOYSA-N
XLogP5.05
TPSA218.51 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.92
LogP ≤ 55.05
H-Bond Donors ≤ 55
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 2-methoxyethyl 8-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-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 2-methoxyethyl 8-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-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 8-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-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 3298384) is 2-methoxyethyl 8-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-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 8-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-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 8-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-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)NCc1nc3ccccc3[nH]1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccc(O)cc1.
What is the InChIKey of 2-methoxyethyl 8-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-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 GFZFJRPQEAOEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H43N7O9/c1-63-25-26-64-48(62)55-37-23-18-29(11-10-24-51-47(50)61)27-34(37)49(46(55)60)39(44(58)52-28-38-53-35-16-8-9-17-36(35)54-38)41-45(59)65-42(31-14-6-3-7-15-31)40(30-12-4-2-5-13-30)56(41)43(49)32-19-21-33(57)22-20-32/h2-9,12-23,27,39-43,57H,24-26,28H2,1H3,(H,52,58)(H,53,54)(H3,50,51,61).
What are the key properties of 2-methoxyethyl 8-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-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 8-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-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 873.92 g/mol, XLogP of 5.05, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 8-(1H-benzimidazol-2-ylmethylcarbamoyl)-5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-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 3298384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).