(3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide

C63H55N5O9 — CID 6731986

About (3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide

(3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide (PubChem CID 6731986) has the molecular formula C63H55N5O9 and a molecular weight of 1026.16 g/mol. Its IUPAC name is (3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide.

Molecular Properties

• Compound Name: (3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide
• PubChem CID: 6731986
• Molecular Formula: C63H55N5O9
• Molecular Weight: 1026.16 g/mol
• Exact Mass: 1025.40
• IUPAC Name: (3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide
• SMILES: COc1ccc(C#Cc2ccc3c(c2)[C@]2(C(=O)N3C(=O)N[C@H](C)c3ccccc3)[C@H](C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)[C@H]3C(=O)O[C@H](c4ccccc4)[C@H](c4ccccc4)N3[C@@H]2c2ccc(O)cc2)cc1
• InChI: InChI=1S/C63H55N5O9/c1-40(44-12-6-3-7-13-44)64-62(73)67-51-30-22-42(19-18-41-20-28-49(74-2)29-21-41)36-50(51)63(61(67)72)54(59(70)66-34-32-65(33-35-66)38-43-23-31-52-53(37-43)76-39-75-52)56-60(71)77-57(46-16-10-5-11-17-46)55(45-14-8-4-9-15-45)68(56)58(63)47-24-26-48(69)27-25-47/h3-17,20-31,36-37,40,54-58,69H,32-35,38-39H2,1-2H3,(H,64,73)/t40-,54+,55+,56+,57-,58-,63+/m1/s1
• InChIKey: JRMMUMIBCDYTFN-UNGKPVMXSA-N
• XLogP: 9.01
• TPSA: 150.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.16
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	2
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 (3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide?

The IUPAC name of (3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide (CID 6731986) is (3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]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 (3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide?

The canonical SMILES for (3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide is COc1ccc(C#Cc2ccc3c(c2)[C@]2(C(=O)N3C(=O)N[C@H](C)c3ccccc3)[C@H](C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)[C@H]3C(=O)O[C@H](c4ccccc4)[C@H](c4ccccc4)N3[C@@H]2c2ccc(O)cc2)cc1.

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

The InChIKey is JRMMUMIBCDYTFN-UNGKPVMXSA-N. The full InChI is InChI=1S/C63H55N5O9/c1-40(44-12-6-3-7-13-44)64-62(73)67-51-30-22-42(19-18-41-20-28-49(74-2)29-21-41)36-50(51)63(61(67)72)54(59(70)66-34-32-65(33-35-66)38-43-23-31-52-53(37-43)76-39-75-52)56-60(71)77-57(46-16-10-5-11-17-46)55(45-14-8-4-9-15-45)68(56)58(63)47-24-26-48(69)27-25-47/h3-17,20-31,36-37,40,54-58,69H,32-35,38-39H2,1-2H3,(H,64,73)/t40-,54+,55+,56+,57-,58-,63+/m1/s1.

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

(3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide has a molecular weight of 1026.16 g/mol, XLogP of 9.01, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,6R,7R,8S,8aS)-8-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-(4-hydroxyphenyl)-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenyl-N-[(1R)-1-phenylethyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxamide is sourced from PubChem (CID 6731986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).