1-O-[(4-iodophenyl)methyl] 5-O-[(1S,12R,14S)-9-methoxy-4-(naphthalen-1-ylcarbamoyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] pentanedioate

C39H37IN2O7 — CID 71215750

IUPAC1-O-[(4-iodophenyl)methyl] 5-O-[(1S,12R,14S)-9-methoxy-4-(naphthalen-1-ylcarbamoyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] pentanedioate
SMILESCOc1ccc2c3c1O[C@@H]1C[C@H](OC(=O)CCCC(=O)OCc4ccc(I)cc4)C=C[C@@]31CCN(C(=O)Nc1cccc3ccccc13)C2
InChIInChI=1S/C39H37IN2O7/c1-46-32-17-14-27-23-42(38(45)41-31-9-4-7-26-6-2-3-8-30(26)31)21-20-39-19-18-29(22-33(39)49-37(32)36(27)39)48-35(44)11-5-10-34(43)47-24-25-12-15-28(40)16-13-25/h2-4,6-9,12-19,29,33H,5,10-11,20-24H2,1H3,(H,41,45)/t29-,33-,39+/m1/s1
InChIKeyMFZQKQSQKRPJFH-ZTECWAISSA-N
MW772.64 g/mol
LogP7.68
Rot. Bonds9

About 1-O-[(4-iodophenyl)methyl] 5-O-[(1S,12R,14S)-9-methoxy-4-(naphthalen-1-ylcarbamoyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] pentanedioate

1-O-[(4-iodophenyl)methyl] 5-O-[(1S,12R,14S)-9-methoxy-4-(naphthalen-1-ylcarbamoyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] pentanedioate (PubChem CID 71215750) has the molecular formula C39H37IN2O7 and a molecular weight of 772.64 g/mol. Its IUPAC name is 1-O-[(4-iodophenyl)methyl] 5-O-[(1S,12R,14S)-9-methoxy-4-(naphthalen-1-ylcarbamoyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] pentanedioate.

Molecular Properties

Compound Name1-O-[(4-iodophenyl)methyl] 5-O-[(1S,12R,14S)-9-methoxy-4-(naphthalen-1-ylcarbamoyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] pentanedioate
PubChem CID71215750
Molecular FormulaC39H37IN2O7
Molecular Weight772.64 g/mol
Exact Mass772.16
IUPAC Name1-O-[(4-iodophenyl)methyl] 5-O-[(1S,12R,14S)-9-methoxy-4-(naphthalen-1-ylcarbamoyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] pentanedioate
SMILESCOc1ccc2c3c1O[C@@H]1C[C@H](OC(=O)CCCC(=O)OCc4ccc(I)cc4)C=C[C@@]31CCN(C(=O)Nc1cccc3ccccc13)C2
InChIInChI=1S/C39H37IN2O7/c1-46-32-17-14-27-23-42(38(45)41-31-9-4-7-26-6-2-3-8-30(26)31)21-20-39-19-18-29(22-33(39)49-37(32)36(27)39)48-35(44)11-5-10-34(43)47-24-25-12-15-28(40)16-13-25/h2-4,6-9,12-19,29,33H,5,10-11,20-24H2,1H3,(H,41,45)/t29-,33-,39+/m1/s1
InChIKeyMFZQKQSQKRPJFH-ZTECWAISSA-N
XLogP7.68
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.64
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-O-[(4-iodophenyl)methyl] 5-O-[(1S,12R,14S)-9-methoxy-4-(naphthalen-1-ylcarbamoyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] pentanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[(4-iodophenyl)methyl] 5-O-[(1S,12R,14S)-9-methoxy-4-(naphthalen-1-ylcarbamoyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] pentanedioate?
The IUPAC name of 1-O-[(4-iodophenyl)methyl] 5-O-[(1S,12R,14S)-9-methoxy-4-(naphthalen-1-ylcarbamoyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] pentanedioate (CID 71215750) is 1-O-[(4-iodophenyl)methyl] 5-O-[(1S,12R,14S)-9-methoxy-4-(naphthalen-1-ylcarbamoyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] pentanedioate.
What is the SMILES notation for 1-O-[(4-iodophenyl)methyl] 5-O-[(1S,12R,14S)-9-methoxy-4-(naphthalen-1-ylcarbamoyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] pentanedioate?
The canonical SMILES for 1-O-[(4-iodophenyl)methyl] 5-O-[(1S,12R,14S)-9-methoxy-4-(naphthalen-1-ylcarbamoyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] pentanedioate is COc1ccc2c3c1O[C@@H]1C[C@H](OC(=O)CCCC(=O)OCc4ccc(I)cc4)C=C[C@@]31CCN(C(=O)Nc1cccc3ccccc13)C2.
What is the InChIKey of 1-O-[(4-iodophenyl)methyl] 5-O-[(1S,12R,14S)-9-methoxy-4-(naphthalen-1-ylcarbamoyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] pentanedioate?
The InChIKey is MFZQKQSQKRPJFH-ZTECWAISSA-N. The full InChI is InChI=1S/C39H37IN2O7/c1-46-32-17-14-27-23-42(38(45)41-31-9-4-7-26-6-2-3-8-30(26)31)21-20-39-19-18-29(22-33(39)49-37(32)36(27)39)48-35(44)11-5-10-34(43)47-24-25-12-15-28(40)16-13-25/h2-4,6-9,12-19,29,33H,5,10-11,20-24H2,1H3,(H,41,45)/t29-,33-,39+/m1/s1.
What are the key properties of 1-O-[(4-iodophenyl)methyl] 5-O-[(1S,12R,14S)-9-methoxy-4-(naphthalen-1-ylcarbamoyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] pentanedioate?
1-O-[(4-iodophenyl)methyl] 5-O-[(1S,12R,14S)-9-methoxy-4-(naphthalen-1-ylcarbamoyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] pentanedioate has a molecular weight of 772.64 g/mol, XLogP of 7.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(4-iodophenyl)methyl] 5-O-[(1S,12R,14S)-9-methoxy-4-(naphthalen-1-ylcarbamoyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] pentanedioate is sourced from PubChem (CID 71215750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).