(3S,4R,6S,7S,8R,8aR)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide

C59H57N7O7 — CID 6730935

About (3S,4R,6S,7S,8R,8aR)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide

(3S,4R,6S,7S,8R,8aR)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide (PubChem CID 6730935) has the molecular formula C59H57N7O7 and a molecular weight of 976.15 g/mol. Its IUPAC name is (3S,4R,6S,7S,8R,8aR)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide.

Molecular Properties

• Compound Name: (3S,4R,6S,7S,8R,8aR)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide
• PubChem CID: 6730935
• Molecular Formula: C59H57N7O7
• Molecular Weight: 976.15 g/mol
• Exact Mass: 975.43
• IUPAC Name: (3S,4R,6S,7S,8R,8aR)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide
• SMILES: C[C@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#CC4(O)CCCCCC4)ccc31)[C@H](c1ccc(O)cc1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)N1CCN(c2ncccn2)CC1)c1ccccc1
• InChI: InChI=1S/C59H57N7O7/c1-39(41-16-7-4-8-17-41)62-57(71)65-47-27-22-40(28-31-58(72)29-13-2-3-14-30-58)38-46(47)59(55(65)70)48(53(68)63-34-36-64(37-35-63)56-60-32-15-33-61-56)50-54(69)73-51(43-20-11-6-12-21-43)49(42-18-9-5-10-19-42)66(50)52(59)44-23-25-45(67)26-24-44/h4-12,15-27,32-33,38-39,48-52,67,72H,2-3,13-14,29-30,34-37H2,1H3,(H,62,71)/t39-,48-,49-,50-,51+,52+,59-/m1/s1
• InChIKey: GAGYVGSFMGKLAT-ZNXVWIJHSA-N
• XLogP: 8.10
• TPSA: 168.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	976.15
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S,7S,8R,8aR)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide?

The IUPAC name of (3S,4R,6S,7S,8R,8aR)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide (CID 6730935) is (3S,4R,6S,7S,8R,8aR)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide.

What is the SMILES notation for (3S,4R,6S,7S,8R,8aR)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide?

The canonical SMILES for (3S,4R,6S,7S,8R,8aR)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide is C[C@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#CC4(O)CCCCCC4)ccc31)[C@H](c1ccc(O)cc1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)N1CCN(c2ncccn2)CC1)c1ccccc1.

What is the InChIKey of (3S,4R,6S,7S,8R,8aR)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide?

The InChIKey is GAGYVGSFMGKLAT-ZNXVWIJHSA-N. The full InChI is InChI=1S/C59H57N7O7/c1-39(41-16-7-4-8-17-41)62-57(71)65-47-27-22-40(28-31-58(72)29-13-2-3-14-30-58)38-46(47)59(55(65)70)48(53(68)63-34-36-64(37-35-63)56-60-32-15-33-61-56)50-54(69)73-51(43-20-11-6-12-21-43)49(42-18-9-5-10-19-42)66(50)52(59)44-23-25-45(67)26-24-44/h4-12,15-27,32-33,38-39,48-52,67,72H,2-3,13-14,29-30,34-37H2,1H3,(H,62,71)/t39-,48-,49-,50-,51+,52+,59-/m1/s1.

What are the key properties of (3S,4R,6S,7S,8R,8aR)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide?

(3S,4R,6S,7S,8R,8aR)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide has a molecular weight of 976.15 g/mol, XLogP of 8.10, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6S,7S,8R,8aR)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]-8-(4-pyrimidin-2-ylpiperazine-1-carbonyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide is sourced from PubChem (CID 6730935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).