4,19-diethyl-11-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azahexacyclo[11.8.2.01,13.03,11.05,9.015,20]tricosa-5(9),7,15,17,19-pentaene-10,12,14-trione

C40H39NO6 — CID 91292877

IUPAC4,19-diethyl-11-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azahexacyclo[11.8.2.01,13.03,11.05,9.015,20]tricosa-5(9),7,15,17,19-pentaene-10,12,14-trione
SMILESCCc1ccc(OCc2ccccc2)c2c1CC13CCC1(C2=O)C(=O)C1(C)C(=O)c2c(OCc4ccccc4)noc2C(CC)C1C3
InChIInChI=1S/C40H39NO6/c1-4-26-16-17-30(45-22-24-12-8-6-9-13-24)31-28(26)20-39-18-19-40(39,35(31)43)37(44)38(3)29(21-39)27(5-2)33-32(34(38)42)36(41-47-33)46-23-25-14-10-7-11-15-25/h6-17,27,29H,4-5,18-23H2,1-3H3
InChIKeyRUWSABZBOFVMJC-UHFFFAOYSA-N
MW629.75 g/mol
LogP7.89
Rot. Bonds8

About 4,19-diethyl-11-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azahexacyclo[11.8.2.01,13.03,11.05,9.015,20]tricosa-5(9),7,15,17,19-pentaene-10,12,14-trione

4,19-diethyl-11-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azahexacyclo[11.8.2.01,13.03,11.05,9.015,20]tricosa-5(9),7,15,17,19-pentaene-10,12,14-trione (PubChem CID 91292877) has the molecular formula C40H39NO6 and a molecular weight of 629.75 g/mol. Its IUPAC name is 4,19-diethyl-11-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azahexacyclo[11.8.2.01,13.03,11.05,9.015,20]tricosa-5(9),7,15,17,19-pentaene-10,12,14-trione.

Molecular Properties

Compound Name4,19-diethyl-11-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azahexacyclo[11.8.2.01,13.03,11.05,9.015,20]tricosa-5(9),7,15,17,19-pentaene-10,12,14-trione
PubChem CID91292877
Molecular FormulaC40H39NO6
Molecular Weight629.75 g/mol
Exact Mass629.28
IUPAC Name4,19-diethyl-11-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azahexacyclo[11.8.2.01,13.03,11.05,9.015,20]tricosa-5(9),7,15,17,19-pentaene-10,12,14-trione
SMILESCCc1ccc(OCc2ccccc2)c2c1CC13CCC1(C2=O)C(=O)C1(C)C(=O)c2c(OCc4ccccc4)noc2C(CC)C1C3
InChIInChI=1S/C40H39NO6/c1-4-26-16-17-30(45-22-24-12-8-6-9-13-24)31-28(26)20-39-18-19-40(39,35(31)43)37(44)38(3)29(21-39)27(5-2)33-32(34(38)42)36(41-47-33)46-23-25-14-10-7-11-15-25/h6-17,27,29H,4-5,18-23H2,1-3H3
InChIKeyRUWSABZBOFVMJC-UHFFFAOYSA-N
XLogP7.89
TPSA95.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.75
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4,19-diethyl-11-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azahexacyclo[11.8.2.01,13.03,11.05,9.015,20]tricosa-5(9),7,15,17,19-pentaene-10,12,14-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,19-diethyl-11-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azahexacyclo[11.8.2.01,13.03,11.05,9.015,20]tricosa-5(9),7,15,17,19-pentaene-10,12,14-trione?
The IUPAC name of 4,19-diethyl-11-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azahexacyclo[11.8.2.01,13.03,11.05,9.015,20]tricosa-5(9),7,15,17,19-pentaene-10,12,14-trione (CID 91292877) is 4,19-diethyl-11-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azahexacyclo[11.8.2.01,13.03,11.05,9.015,20]tricosa-5(9),7,15,17,19-pentaene-10,12,14-trione.
What is the SMILES notation for 4,19-diethyl-11-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azahexacyclo[11.8.2.01,13.03,11.05,9.015,20]tricosa-5(9),7,15,17,19-pentaene-10,12,14-trione?
The canonical SMILES for 4,19-diethyl-11-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azahexacyclo[11.8.2.01,13.03,11.05,9.015,20]tricosa-5(9),7,15,17,19-pentaene-10,12,14-trione is CCc1ccc(OCc2ccccc2)c2c1CC13CCC1(C2=O)C(=O)C1(C)C(=O)c2c(OCc4ccccc4)noc2C(CC)C1C3.
What is the InChIKey of 4,19-diethyl-11-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azahexacyclo[11.8.2.01,13.03,11.05,9.015,20]tricosa-5(9),7,15,17,19-pentaene-10,12,14-trione?
The InChIKey is RUWSABZBOFVMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39NO6/c1-4-26-16-17-30(45-22-24-12-8-6-9-13-24)31-28(26)20-39-18-19-40(39,35(31)43)37(44)38(3)29(21-39)27(5-2)33-32(34(38)42)36(41-47-33)46-23-25-14-10-7-11-15-25/h6-17,27,29H,4-5,18-23H2,1-3H3.
What are the key properties of 4,19-diethyl-11-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azahexacyclo[11.8.2.01,13.03,11.05,9.015,20]tricosa-5(9),7,15,17,19-pentaene-10,12,14-trione?
4,19-diethyl-11-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azahexacyclo[11.8.2.01,13.03,11.05,9.015,20]tricosa-5(9),7,15,17,19-pentaene-10,12,14-trione has a molecular weight of 629.75 g/mol, XLogP of 7.89, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,19-diethyl-11-methyl-8,16-bis(phenylmethoxy)-6-oxa-7-azahexacyclo[11.8.2.01,13.03,11.05,9.015,20]tricosa-5(9),7,15,17,19-pentaene-10,12,14-trione is sourced from PubChem (CID 91292877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).