dimethyl 2-[3-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-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

C48H47N3O9 — CID 6729328

IUPACdimethyl 2-[3-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-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
SMILESCOC(=O)C(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](c2ccc(O)cc2)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(=O)N1CCCCCCC1)C(=O)OC
InChIInChI=1S/C48H47N3O9/c1-58-44(54)35(45(55)59-2)20-14-15-30-21-26-37-36(29-30)48(47(57)49-37)38(43(53)50-27-12-4-3-5-13-28-50)40-46(56)60-41(32-18-10-7-11-19-32)39(31-16-8-6-9-17-31)51(40)42(48)33-22-24-34(52)25-23-33/h6-11,16-19,21-26,29,35,38-42,52H,3-5,12-13,20,27-28H2,1-2H3,(H,49,57)/t38-,39-,40-,41+,42+,48-/m1/s1
InChIKeyNGENCNGNGJCCLE-QTVBDKOQSA-N
MW809.92 g/mol
LogP6.16
Rot. Bonds7

About dimethyl 2-[3-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-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-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-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 6729328) has the molecular formula C48H47N3O9 and a molecular weight of 809.92 g/mol. Its IUPAC name is dimethyl 2-[3-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-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 Namedimethyl 2-[3-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-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 CID6729328
Molecular FormulaC48H47N3O9
Molecular Weight809.92 g/mol
Exact Mass809.33
IUPAC Namedimethyl 2-[3-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-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
SMILESCOC(=O)C(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](c2ccc(O)cc2)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(=O)N1CCCCCCC1)C(=O)OC
InChIInChI=1S/C48H47N3O9/c1-58-44(54)35(45(55)59-2)20-14-15-30-21-26-37-36(29-30)48(47(57)49-37)38(43(53)50-27-12-4-3-5-13-28-50)40-46(56)60-41(32-18-10-7-11-19-32)39(31-16-8-6-9-17-31)51(40)42(48)33-22-24-34(52)25-23-33/h6-11,16-19,21-26,29,35,38-42,52H,3-5,12-13,20,27-28H2,1-2H3,(H,49,57)/t38-,39-,40-,41+,42+,48-/m1/s1
InChIKeyNGENCNGNGJCCLE-QTVBDKOQSA-N
XLogP6.16
TPSA151.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.92
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

Analyze dimethyl 2-[3-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[3-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-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-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-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 6729328) is dimethyl 2-[3-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-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-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-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-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-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](c2ccc(O)cc2)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(=O)N1CCCCCCC1)C(=O)OC.
What is the InChIKey of dimethyl 2-[3-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-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 NGENCNGNGJCCLE-QTVBDKOQSA-N. The full InChI is InChI=1S/C48H47N3O9/c1-58-44(54)35(45(55)59-2)20-14-15-30-21-26-37-36(29-30)48(47(57)49-37)38(43(53)50-27-12-4-3-5-13-28-50)40-46(56)60-41(32-18-10-7-11-19-32)39(31-16-8-6-9-17-31)51(40)42(48)33-22-24-34(52)25-23-33/h6-11,16-19,21-26,29,35,38-42,52H,3-5,12-13,20,27-28H2,1-2H3,(H,49,57)/t38-,39-,40-,41+,42+,48-/m1/s1.
What are the key properties of dimethyl 2-[3-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-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-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-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 809.92 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[3-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-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 6729328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).