2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[3-(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

C54H53N5O12 — CID 6730201

About 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[3-(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)-5'-[3-(carbamoylamino)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[3-(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 6730201) has the molecular formula C54H53N5O12 and a molecular weight of 964.04 g/mol. Its IUPAC name is 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[3-(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 Name: 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[3-(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: 6730201
• Molecular Formula: C54H53N5O12
• Molecular Weight: 964.04 g/mol
• Exact Mass: 963.37
• IUPAC Name: 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[3-(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
• SMILES: COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CCNC(N)=O)ccc31)[C@H](c1cccc(OCCO)c1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)N1CCc2cc(OC)c(OC)cc2C1
• InChI: InChI=1S/C54H53N5O12/c1-66-26-27-70-53(65)58-41-20-19-33(12-11-22-56-52(55)64)28-40(41)54(51(58)63)44(49(61)57-23-21-36-30-42(67-2)43(68-3)31-38(36)32-57)46-50(62)71-47(35-15-8-5-9-16-35)45(34-13-6-4-7-14-34)59(46)48(54)37-17-10-18-39(29-37)69-25-24-60/h4-10,13-20,28-31,44-48,60H,21-27,32H2,1-3H3,(H3,55,56,64)/t44-,45-,46-,47+,48+,54-/m1/s1
• InChIKey: JGUUTIWTRSVVPJ-QCOPDGHJSA-N
• XLogP: 5.13
• TPSA: 208.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.04
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[3-(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)-5'-[3-(carbamoylamino)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[3-(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 6730201) is 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[3-(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)-5'-[3-(carbamoylamino)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[3-(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)-5'-[3-(carbamoylamino)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[3-(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(c3cc(C#CCNC(N)=O)ccc31)[C@H](c1cccc(OCCO)c1)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)-5'-[3-(carbamoylamino)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[3-(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 JGUUTIWTRSVVPJ-QCOPDGHJSA-N. The full InChI is InChI=1S/C54H53N5O12/c1-66-26-27-70-53(65)58-41-20-19-33(12-11-22-56-52(55)64)28-40(41)54(51(58)63)44(49(61)57-23-21-36-30-42(67-2)43(68-3)31-38(36)32-57)46-50(62)71-47(35-15-8-5-9-16-35)45(34-13-6-4-7-14-34)59(46)48(54)37-17-10-18-39(29-37)69-25-24-60/h4-10,13-20,28-31,44-48,60H,21-27,32H2,1-3H3,(H3,55,56,64)/t44-,45-,46-,47+,48+,54-/m1/s1.

What are the key properties of 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[3-(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)-5'-[3-(carbamoylamino)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[3-(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 964.04 g/mol, XLogP of 5.13, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[3-(carbamoylamino)prop-1-ynyl]-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-[3-(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 6730201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).