methyl 2-[[8-(azocane-1-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate

C58H60N4O10 — CID 3631949

About methyl 2-[[8-(azocane-1-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate

methyl 2-[[8-(azocane-1-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate (PubChem CID 3631949) has the molecular formula C58H60N4O10 and a molecular weight of 973.14 g/mol. Its IUPAC name is methyl 2-[[8-(azocane-1-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: methyl 2-[[8-(azocane-1-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate
• PubChem CID: 3631949
• Molecular Formula: C58H60N4O10
• Molecular Weight: 973.14 g/mol
• Exact Mass: 972.43
• IUPAC Name: methyl 2-[[8-(azocane-1-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate
• SMILES: COC(=O)C(NC(=O)N1C(=O)C2(c3cc(C#Cc4ccc(OC)cc4)ccc31)C(C(=O)N1CCCCCCC1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccccc1OCCO)C(C)C
• InChI: InChI=1S/C58H60N4O10/c1-37(2)48(54(65)70-4)59-57(68)61-45-31-28-39(25-24-38-26-29-42(69-3)30-27-38)36-44(45)58(56(61)67)47(53(64)60-32-16-6-5-7-17-33-60)50-55(66)72-51(41-20-12-9-13-21-41)49(40-18-10-8-11-19-40)62(50)52(58)43-22-14-15-23-46(43)71-35-34-63/h8-15,18-23,26-31,36-37,47-52,63H,5-7,16-17,32-35H2,1-4H3,(H,59,68)
• InChIKey: PBKHXIZMGGOCGE-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 164.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.14
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[8-(azocane-1-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate?

The IUPAC name of methyl 2-[[8-(azocane-1-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate (CID 3631949) is methyl 2-[[8-(azocane-1-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate.

What is the SMILES notation for methyl 2-[[8-(azocane-1-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate?

The canonical SMILES for methyl 2-[[8-(azocane-1-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)N1C(=O)C2(c3cc(C#Cc4ccc(OC)cc4)ccc31)C(C(=O)N1CCCCCCC1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccccc1OCCO)C(C)C.

What is the InChIKey of methyl 2-[[8-(azocane-1-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate?

The InChIKey is PBKHXIZMGGOCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H60N4O10/c1-37(2)48(54(65)70-4)59-57(68)61-45-31-28-39(25-24-38-26-29-42(69-3)30-27-38)36-44(45)58(56(61)67)47(53(64)60-32-16-6-5-7-17-33-60)50-55(66)72-51(41-20-12-9-13-21-41)49(40-18-10-8-11-19-40)62(50)52(58)43-22-14-15-23-46(43)71-35-34-63/h8-15,18-23,26-31,36-37,47-52,63H,5-7,16-17,32-35H2,1-4H3,(H,59,68).

What are the key properties of methyl 2-[[8-(azocane-1-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate?

methyl 2-[[8-(azocane-1-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate has a molecular weight of 973.14 g/mol, XLogP of 7.83, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[8-(azocane-1-carbonyl)-6-[2-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 3631949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).