dimethyl 2-[3-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-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

C54H51N3O12 — CID 6729071

IUPACdimethyl 2-[3-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-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)N1CCc2cc(OC)c(OC)cc2C1)C(=O)OC
InChIInChI=1S/C54H51N3O12/c1-64-42-29-36-24-25-56(31-37(36)30-43(42)65-2)49(59)44-46-52(62)69-47(34-15-9-6-10-16-34)45(33-13-7-5-8-14-33)57(46)48(35-19-21-38(22-20-35)68-27-26-58)54(44)40-28-32(18-23-41(40)55-53(54)63)12-11-17-39(50(60)66-3)51(61)67-4/h5-10,13-16,18-23,28-30,39,44-48,58H,17,24-27,31H2,1-4H3,(H,55,63)/t44-,45-,46-,47+,48+,54-/m1/s1
InChIKeyLJRSYWMHTGFQBW-QCOPDGHJSA-N
MW934.01 g/mol
LogP5.63
Rot. Bonds12

About dimethyl 2-[3-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-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'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-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 6729071) has the molecular formula C54H51N3O12 and a molecular weight of 934.01 g/mol. Its IUPAC name is dimethyl 2-[3-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-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'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-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 CID6729071
Molecular FormulaC54H51N3O12
Molecular Weight934.01 g/mol
Exact Mass933.35
IUPAC Namedimethyl 2-[3-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-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)N1CCc2cc(OC)c(OC)cc2C1)C(=O)OC
InChIInChI=1S/C54H51N3O12/c1-64-42-29-36-24-25-56(31-37(36)30-43(42)65-2)49(59)44-46-52(62)69-47(34-15-9-6-10-16-34)45(33-13-7-5-8-14-33)57(46)48(35-19-21-38(22-20-35)68-27-26-58)54(44)40-28-32(18-23-41(40)55-53(54)63)12-11-17-39(50(60)66-3)51(61)67-4/h5-10,13-16,18-23,28-30,39,44-48,58H,17,24-27,31H2,1-4H3,(H,55,63)/t44-,45-,46-,47+,48+,54-/m1/s1
InChIKeyLJRSYWMHTGFQBW-QCOPDGHJSA-N
XLogP5.63
TPSA179.47 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.01
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-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'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-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'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-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 6729071) is dimethyl 2-[3-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-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'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-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'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-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)N1CCc2cc(OC)c(OC)cc2C1)C(=O)OC.
What is the InChIKey of dimethyl 2-[3-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-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 LJRSYWMHTGFQBW-QCOPDGHJSA-N. The full InChI is InChI=1S/C54H51N3O12/c1-64-42-29-36-24-25-56(31-37(36)30-43(42)65-2)49(59)44-46-52(62)69-47(34-15-9-6-10-16-34)45(33-13-7-5-8-14-33)57(46)48(35-19-21-38(22-20-35)68-27-26-58)54(44)40-28-32(18-23-41(40)55-53(54)63)12-11-17-39(50(60)66-3)51(61)67-4/h5-10,13-16,18-23,28-30,39,44-48,58H,17,24-27,31H2,1-4H3,(H,55,63)/t44-,45-,46-,47+,48+,54-/m1/s1.
What are the key properties of dimethyl 2-[3-[(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-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'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-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 934.01 g/mol, XLogP of 5.63, 12 rotatable bonds, 2 hydrogen bond donors, and 13 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'-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-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 6729071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).