5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide

C56H51N7O8 — CID 3252651

About 5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide

5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide (PubChem CID 3252651) has the molecular formula C56H51N7O8 and a molecular weight of 950.06 g/mol. Its IUPAC name is 5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(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: 5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide
• PubChem CID: 3252651
• Molecular Formula: C56H51N7O8
• Molecular Weight: 950.06 g/mol
• Exact Mass: 949.38
• IUPAC Name: 5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide
• SMILES: CC(NC(=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)c1ccccc1
• InChI: InChI=1S/C56H51N7O8/c1-35(37-13-5-2-6-14-37)59-55(69)62-45-28-19-36(12-11-29-58-54(57)68)34-44(45)56(53(62)67)46(51(65)60-41-22-24-42(25-23-41)61-30-32-70-33-31-61)48-52(66)71-49(39-17-9-4-10-18-39)47(38-15-7-3-8-16-38)63(48)50(56)40-20-26-43(64)27-21-40/h2-10,13-28,34-35,46-50,64H,29-33H2,1H3,(H,59,69)(H,60,65)(H3,57,58,68)
• InChIKey: JZVABLMALCQUQD-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 195.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.06
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(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 5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide (CID 3252651) is 5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(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 5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(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 5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide is CC(NC(=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)c1ccccc1.

What is the InChIKey of 5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(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 JZVABLMALCQUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H51N7O8/c1-35(37-13-5-2-6-14-37)59-55(69)62-45-28-19-36(12-11-29-58-54(57)68)34-44(45)56(53(62)67)46(51(65)60-41-22-24-42(25-23-41)61-30-32-70-33-31-61)48-52(66)71-49(39-17-9-4-10-18-39)47(38-15-7-3-8-16-38)63(48)50(56)40-20-26-43(64)27-21-40/h2-10,13-28,34-35,46-50,64H,29-33H2,1H3,(H,59,69)(H,60,65)(H3,57,58,68).

What are the key properties of 5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(1-phenylethyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1',8-dicarboxamide?

5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(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 950.06 g/mol, XLogP of 7.02, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-[3-(carbamoylamino)prop-1-ynyl]-6-(4-hydroxyphenyl)-8-N-(4-morpholin-4-ylphenyl)-1,2'-dioxo-3,4-diphenyl-1-N'-(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 3252651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).