(3R,3'R,4'S,6'R,8'S,8'aS)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-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]-8'-carboxylic acid

C44H37N3O6 — CID 6729025

About (3R,3'R,4'S,6'R,8'S,8'aS)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-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]-8'-carboxylic acid

(3R,3'R,4'S,6'R,8'S,8'aS)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-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]-8'-carboxylic acid (PubChem CID 6729025) has the molecular formula C44H37N3O6 and a molecular weight of 703.80 g/mol. Its IUPAC name is (3R,3'R,4'S,6'R,8'S,8'aS)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-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]-8'-carboxylic acid.

Molecular Properties

• Compound Name: (3R,3'R,4'S,6'R,8'S,8'aS)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-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]-8'-carboxylic acid
• PubChem CID: 6729025
• Molecular Formula: C44H37N3O6
• Molecular Weight: 703.80 g/mol
• Exact Mass: 703.27
• IUPAC Name: (3R,3'R,4'S,6'R,8'S,8'aS)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-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]-8'-carboxylic acid
• SMILES: CN(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)O)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccc(O)cc1)Cc1ccccc1
• InChI: InChI=1S/C44H37N3O6/c1-46(27-29-12-5-2-6-13-29)25-11-14-28-19-24-35-34(26-28)44(43(52)45-35)36(41(49)50)38-42(51)53-39(31-17-9-4-10-18-31)37(30-15-7-3-8-16-30)47(38)40(44)32-20-22-33(48)23-21-32/h2-10,12-13,15-24,26,36-40,48H,25,27H2,1H3,(H,45,52)(H,49,50)/t36-,37-,38-,39+,40+,44-/m0/s1
• InChIKey: LNNCQMYUXBPFFA-PEHRDTJFSA-N
• XLogP: 6.23
• TPSA: 119.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.80
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,3'R,4'S,6'R,8'S,8'aS)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-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]-8'-carboxylic acid?

The IUPAC name of (3R,3'R,4'S,6'R,8'S,8'aS)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-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]-8'-carboxylic acid (CID 6729025) is (3R,3'R,4'S,6'R,8'S,8'aS)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-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]-8'-carboxylic acid.

What is the SMILES notation for (3R,3'R,4'S,6'R,8'S,8'aS)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-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]-8'-carboxylic acid?

The canonical SMILES for (3R,3'R,4'S,6'R,8'S,8'aS)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-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]-8'-carboxylic acid is CN(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)O)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccc(O)cc1)Cc1ccccc1.

What is the InChIKey of (3R,3'R,4'S,6'R,8'S,8'aS)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-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]-8'-carboxylic acid?

The InChIKey is LNNCQMYUXBPFFA-PEHRDTJFSA-N. The full InChI is InChI=1S/C44H37N3O6/c1-46(27-29-12-5-2-6-13-29)25-11-14-28-19-24-35-34(26-28)44(43(52)45-35)36(41(49)50)38-42(51)53-39(31-17-9-4-10-18-31)37(30-15-7-3-8-16-30)47(38)40(44)32-20-22-33(48)23-21-32/h2-10,12-13,15-24,26,36-40,48H,25,27H2,1H3,(H,45,52)(H,49,50)/t36-,37-,38-,39+,40+,44-/m0/s1.

What are the key properties of (3R,3'R,4'S,6'R,8'S,8'aS)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-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]-8'-carboxylic acid?

(3R,3'R,4'S,6'R,8'S,8'aS)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-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]-8'-carboxylic acid has a molecular weight of 703.80 g/mol, XLogP of 6.23, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'R,4'S,6'R,8'S,8'aS)-5-[3-[benzyl(methyl)amino]prop-1-ynyl]-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]-8'-carboxylic acid is sourced from PubChem (CID 6729025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).