dimethyl 2-[3-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-6'-[4-(2-hydroxyethoxy)phenyl]-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

C50H51N3O10 — CID 6729064

IUPACdimethyl 2-[3-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-6'-[4-(2-hydroxyethoxy)phenyl]-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(OCCO)cc2)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(=O)N1CCCCCCC1)C(=O)OC
InChIInChI=1S/C50H51N3O10/c1-60-46(56)37(47(57)61-2)20-14-15-32-21-26-39-38(31-32)50(49(59)51-39)40(45(55)52-27-12-4-3-5-13-28-52)42-48(58)63-43(34-18-10-7-11-19-34)41(33-16-8-6-9-17-33)53(42)44(50)35-22-24-36(25-23-35)62-30-29-54/h6-11,16-19,21-26,31,37,40-44,54H,3-5,12-13,20,27-30H2,1-2H3,(H,51,59)/t40-,41-,42-,43+,44+,50-/m1/s1
InChIKeyPNEBKENAVVTKLS-OJWWOZJMSA-N
MW853.97 g/mol
LogP5.83
Rot. Bonds10

About dimethyl 2-[3-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-6'-[4-(2-hydroxyethoxy)phenyl]-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-(2-hydroxyethoxy)phenyl]-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 6729064) has the molecular formula C50H51N3O10 and a molecular weight of 853.97 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-(2-hydroxyethoxy)phenyl]-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-(2-hydroxyethoxy)phenyl]-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 CID6729064
Molecular FormulaC50H51N3O10
Molecular Weight853.97 g/mol
Exact Mass853.36
IUPAC Namedimethyl 2-[3-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-6'-[4-(2-hydroxyethoxy)phenyl]-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(OCCO)cc2)N2[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]2[C@@H]1C(=O)N1CCCCCCC1)C(=O)OC
InChIInChI=1S/C50H51N3O10/c1-60-46(56)37(47(57)61-2)20-14-15-32-21-26-39-38(31-32)50(49(59)51-39)40(45(55)52-27-12-4-3-5-13-28-52)42-48(58)63-43(34-18-10-7-11-19-34)41(33-16-8-6-9-17-33)53(42)44(50)35-22-24-36(25-23-35)62-30-29-54/h6-11,16-19,21-26,31,37,40-44,54H,3-5,12-13,20,27-30H2,1-2H3,(H,51,59)/t40-,41-,42-,43+,44+,50-/m1/s1
InChIKeyPNEBKENAVVTKLS-OJWWOZJMSA-N
XLogP5.83
TPSA161.01 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.97
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-(2-hydroxyethoxy)phenyl]-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-(2-hydroxyethoxy)phenyl]-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-(2-hydroxyethoxy)phenyl]-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 6729064) is dimethyl 2-[3-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-6'-[4-(2-hydroxyethoxy)phenyl]-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-(2-hydroxyethoxy)phenyl]-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-(2-hydroxyethoxy)phenyl]-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(OCCO)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-(2-hydroxyethoxy)phenyl]-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 PNEBKENAVVTKLS-OJWWOZJMSA-N. The full InChI is InChI=1S/C50H51N3O10/c1-60-46(56)37(47(57)61-2)20-14-15-32-21-26-39-38(31-32)50(49(59)51-39)40(45(55)52-27-12-4-3-5-13-28-52)42-48(58)63-43(34-18-10-7-11-19-34)41(33-16-8-6-9-17-33)53(42)44(50)35-22-24-36(25-23-35)62-30-29-54/h6-11,16-19,21-26,31,37,40-44,54H,3-5,12-13,20,27-30H2,1-2H3,(H,51,59)/t40-,41-,42-,43+,44+,50-/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-(2-hydroxyethoxy)phenyl]-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-(2-hydroxyethoxy)phenyl]-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 853.97 g/mol, XLogP of 5.83, 10 rotatable bonds, 2 hydrogen bond donors, and 11 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-(2-hydroxyethoxy)phenyl]-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 6729064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).