methyl 2-[[8-(azocane-1-carbonyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(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'-carbonyl]amino]-3-methylbutanoate

C58H59N7O9 — CID 3319960

IUPACmethyl 2-[[8-(azocane-1-carbonyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(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'-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)N1C(=O)C2(c3cc(C#CCn4nnc5ccccc54)ccc31)C(C(=O)N1CCCCCCC1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccccc1OCCO)C(C)C
InChIInChI=1S/C58H59N7O9/c1-37(2)48(54(68)72-3)59-57(71)64-44-30-29-38(20-19-33-63-45-27-15-14-26-43(45)60-61-63)36-42(44)58(56(64)70)47(53(67)62-31-17-5-4-6-18-32-62)50-55(69)74-51(40-23-11-8-12-24-40)49(39-21-9-7-10-22-39)65(50)52(58)41-25-13-16-28-46(41)73-35-34-66/h7-16,21-30,36-37,47-52,66H,4-6,17-18,31-35H2,1-3H3,(H,59,71)
InChIKeyLPRSWSHYKJWRJI-UHFFFAOYSA-N
MW998.15 g/mol
LogP7.22
Rot. Bonds11

About methyl 2-[[8-(azocane-1-carbonyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(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'-carbonyl]amino]-3-methylbutanoate

methyl 2-[[8-(azocane-1-carbonyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(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'-carbonyl]amino]-3-methylbutanoate (PubChem CID 3319960) has the molecular formula C58H59N7O9 and a molecular weight of 998.15 g/mol. Its IUPAC name is methyl 2-[[8-(azocane-1-carbonyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(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'-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[8-(azocane-1-carbonyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(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'-carbonyl]amino]-3-methylbutanoate
PubChem CID3319960
Molecular FormulaC58H59N7O9
Molecular Weight998.15 g/mol
Exact Mass997.44
IUPAC Namemethyl 2-[[8-(azocane-1-carbonyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(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'-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)N1C(=O)C2(c3cc(C#CCn4nnc5ccccc54)ccc31)C(C(=O)N1CCCCCCC1)C1C(=O)OC(c3ccccc3)C(c3ccccc3)N1C2c1ccccc1OCCO)C(C)C
InChIInChI=1S/C58H59N7O9/c1-37(2)48(54(68)72-3)59-57(71)64-44-30-29-38(20-19-33-63-45-27-15-14-26-43(45)60-61-63)36-42(44)58(56(64)70)47(53(67)62-31-17-5-4-6-18-32-62)50-55(69)74-51(40-23-11-8-12-24-40)49(39-21-9-7-10-22-39)65(50)52(58)41-25-13-16-28-46(41)73-35-34-66/h7-16,21-30,36-37,47-52,66H,4-6,17-18,31-35H2,1-3H3,(H,59,71)
InChIKeyLPRSWSHYKJWRJI-UHFFFAOYSA-N
XLogP7.22
TPSA185.73 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500998.15
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl 2-[[8-(azocane-1-carbonyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(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'-carbonyl]amino]-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[8-(azocane-1-carbonyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(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'-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[8-(azocane-1-carbonyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(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'-carbonyl]amino]-3-methylbutanoate (CID 3319960) is methyl 2-[[8-(azocane-1-carbonyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(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'-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[8-(azocane-1-carbonyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(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'-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[8-(azocane-1-carbonyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(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'-carbonyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)N1C(=O)C2(c3cc(C#CCn4nnc5ccccc54)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)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(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'-carbonyl]amino]-3-methylbutanoate?
The InChIKey is LPRSWSHYKJWRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H59N7O9/c1-37(2)48(54(68)72-3)59-57(71)64-44-30-29-38(20-19-33-63-45-27-15-14-26-43(45)60-61-63)36-42(44)58(56(64)70)47(53(67)62-31-17-5-4-6-18-32-62)50-55(69)74-51(40-23-11-8-12-24-40)49(39-21-9-7-10-22-39)65(50)52(58)41-25-13-16-28-46(41)73-35-34-66/h7-16,21-30,36-37,47-52,66H,4-6,17-18,31-35H2,1-3H3,(H,59,71).
What are the key properties of methyl 2-[[8-(azocane-1-carbonyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(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'-carbonyl]amino]-3-methylbutanoate?
methyl 2-[[8-(azocane-1-carbonyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(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'-carbonyl]amino]-3-methylbutanoate has a molecular weight of 998.15 g/mol, XLogP of 7.22, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[8-(azocane-1-carbonyl)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(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'-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 3319960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).