2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

C50H49N3O11 — CID 6732448

IUPAC2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
SMILESCOCCOC(=O)N1C(=O)[C@@]2(c3ccccc31)[C@H](c1ccc(OCCO)cc1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C50H49N3O11/c1-59-26-27-63-49(58)52-38-17-11-10-16-37(38)50(48(52)57)41(46(55)51-23-22-34-28-39(60-2)40(61-3)29-35(34)30-51)43-47(56)64-44(32-14-8-5-9-15-32)42(31-12-6-4-7-13-31)53(43)45(50)33-18-20-36(21-19-33)62-25-24-54/h4-21,28-29,41-45,54H,22-27,30H2,1-3H3/t41-,42-,43-,44+,45+,50-/m1/s1
InChIKeyKFLLKYNUNMBFPD-MUHOADMWSA-N
MW867.95 g/mol
LogP6.11
Rot. Bonds12

About 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (PubChem CID 6732448) has the molecular formula C50H49N3O11 and a molecular weight of 867.95 g/mol. Its IUPAC name is 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
PubChem CID6732448
Molecular FormulaC50H49N3O11
Molecular Weight867.95 g/mol
Exact Mass867.34
IUPAC Name2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
SMILESCOCCOC(=O)N1C(=O)[C@@]2(c3ccccc31)[C@H](c1ccc(OCCO)cc1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C50H49N3O11/c1-59-26-27-63-49(58)52-38-17-11-10-16-37(38)50(48(52)57)41(46(55)51-23-22-34-28-39(60-2)40(61-3)29-35(34)30-51)43-47(56)64-44(32-14-8-5-9-15-32)42(31-12-6-4-7-13-31)53(43)45(50)33-18-20-36(21-19-33)62-25-24-54/h4-21,28-29,41-45,54H,22-27,30H2,1-3H3/t41-,42-,43-,44+,45+,50-/m1/s1
InChIKeyKFLLKYNUNMBFPD-MUHOADMWSA-N
XLogP6.11
TPSA153.61 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.95
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?
The IUPAC name of 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (CID 6732448) is 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate.
What is the SMILES notation for 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?
The canonical SMILES for 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is COCCOC(=O)N1C(=O)[C@@]2(c3ccccc31)[C@H](c1ccc(OCCO)cc1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)N1CCc2cc(OC)c(OC)cc2C1.
What is the InChIKey of 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?
The InChIKey is KFLLKYNUNMBFPD-MUHOADMWSA-N. The full InChI is InChI=1S/C50H49N3O11/c1-59-26-27-63-49(58)52-38-17-11-10-16-37(38)50(48(52)57)41(46(55)51-23-22-34-28-39(60-2)40(61-3)29-35(34)30-51)43-47(56)64-44(32-14-8-5-9-15-32)42(31-12-6-4-7-13-31)53(43)45(50)33-18-20-36(21-19-33)62-25-24-54/h4-21,28-29,41-45,54H,22-27,30H2,1-3H3/t41-,42-,43-,44+,45+,50-/m1/s1.
What are the key properties of 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?
2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate has a molecular weight of 867.95 g/mol, XLogP of 6.11, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is sourced from PubChem (CID 6732448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).