dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate

C53H48N4O11 — CID 6729679

About dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate

dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate (PubChem CID 6729679) has the molecular formula C53H48N4O11 and a molecular weight of 916.98 g/mol. Its IUPAC name is dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate.

Molecular Properties

• Compound Name: dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate
• PubChem CID: 6729679
• Molecular Formula: C53H48N4O11
• Molecular Weight: 916.98 g/mol
• Exact Mass: 916.33
• IUPAC Name: dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate
• SMILES: COC(=O)C(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccc(O)cc1)C(=O)OC
• InChI: InChI=1S/C53H48N4O11/c1-64-49(60)38(50(61)65-2)15-9-10-32-16-22-40-39(28-32)53(52(63)54-40)43(48(59)56-26-24-55(25-27-56)30-33-17-23-41-42(29-33)67-31-66-41)45-51(62)68-46(35-13-7-4-8-14-35)44(34-11-5-3-6-12-34)57(45)47(53)36-18-20-37(58)21-19-36/h3-8,11-14,16-23,28-29,38,43-47,58H,15,24-27,30-31H2,1-2H3,(H,54,63)/t43-,44-,45-,46+,47+,53-/m0/s1
• InChIKey: PPRDRBSDDSZFRT-KHTQQMLHSA-N
• XLogP: 5.44
• TPSA: 173.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.98
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate?

The IUPAC name of dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate (CID 6729679) is dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate.

What is the SMILES notation for dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate?

The canonical SMILES for dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate is COC(=O)C(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccc(O)cc1)C(=O)OC.

What is the InChIKey of dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate?

The InChIKey is PPRDRBSDDSZFRT-KHTQQMLHSA-N. The full InChI is InChI=1S/C53H48N4O11/c1-64-49(60)38(50(61)65-2)15-9-10-32-16-22-40-39(28-32)53(52(63)54-40)43(48(59)56-26-24-55(25-27-56)30-33-17-23-41-42(29-33)67-31-66-41)45-51(62)68-46(35-13-7-4-8-14-35)44(34-11-5-3-6-12-34)57(45)47(53)36-18-20-37(58)21-19-36/h3-8,11-14,16-23,28-29,38,43-47,58H,15,24-27,30-31H2,1-2H3,(H,54,63)/t43-,44-,45-,46+,47+,53-/m0/s1.

What are the key properties of dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate?

dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate has a molecular weight of 916.98 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[3-[(3R,3'R,4'S,6'R,8'S,8'aS)-8'-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-5-yl]prop-2-ynyl]propanedioate is sourced from PubChem (CID 6729679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).