13-methyl-5,21-bis(phenylmethoxy)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

C35H25N3O4 — CID 11734329

IUPAC13-methyl-5,21-bis(phenylmethoxy)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
SMILESCN1C(=O)c2c(c3c4cccc(OCc5ccccc5)c4[nH]c3c3[nH]c4c(OCc5ccccc5)cccc4c23)C1=O
InChIInChI=1S/C35H25N3O4/c1-38-34(39)28-26-22-14-8-16-24(41-18-20-10-4-2-5-11-20)30(22)36-32(26)33-27(29(28)35(38)40)23-15-9-17-25(31(23)37-33)42-19-21-12-6-3-7-13-21/h2-17,36-37H,18-19H2,1H3
InChIKeyFQCBRGQMUAEKSS-UHFFFAOYSA-N
MW551.60 g/mol
LogP7.34
Rot. Bonds6

About 13-methyl-5,21-bis(phenylmethoxy)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

13-methyl-5,21-bis(phenylmethoxy)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione (PubChem CID 11734329) has the molecular formula C35H25N3O4 and a molecular weight of 551.60 g/mol. Its IUPAC name is 13-methyl-5,21-bis(phenylmethoxy)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione.

Molecular Properties

Compound Name13-methyl-5,21-bis(phenylmethoxy)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
PubChem CID11734329
Molecular FormulaC35H25N3O4
Molecular Weight551.60 g/mol
Exact Mass551.18
IUPAC Name13-methyl-5,21-bis(phenylmethoxy)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
SMILESCN1C(=O)c2c(c3c4cccc(OCc5ccccc5)c4[nH]c3c3[nH]c4c(OCc5ccccc5)cccc4c23)C1=O
InChIInChI=1S/C35H25N3O4/c1-38-34(39)28-26-22-14-8-16-24(41-18-20-10-4-2-5-11-20)30(22)36-32(26)33-27(29(28)35(38)40)23-15-9-17-25(31(23)37-33)42-19-21-12-6-3-7-13-21/h2-17,36-37H,18-19H2,1H3
InChIKeyFQCBRGQMUAEKSS-UHFFFAOYSA-N
XLogP7.34
TPSA87.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.60
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 13-methyl-5,21-bis(phenylmethoxy)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-methyl-5,21-bis(phenylmethoxy)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
The IUPAC name of 13-methyl-5,21-bis(phenylmethoxy)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione (CID 11734329) is 13-methyl-5,21-bis(phenylmethoxy)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione.
What is the SMILES notation for 13-methyl-5,21-bis(phenylmethoxy)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
The canonical SMILES for 13-methyl-5,21-bis(phenylmethoxy)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione is CN1C(=O)c2c(c3c4cccc(OCc5ccccc5)c4[nH]c3c3[nH]c4c(OCc5ccccc5)cccc4c23)C1=O.
What is the InChIKey of 13-methyl-5,21-bis(phenylmethoxy)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
The InChIKey is FQCBRGQMUAEKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25N3O4/c1-38-34(39)28-26-22-14-8-16-24(41-18-20-10-4-2-5-11-20)30(22)36-32(26)33-27(29(28)35(38)40)23-15-9-17-25(31(23)37-33)42-19-21-12-6-3-7-13-21/h2-17,36-37H,18-19H2,1H3.
What are the key properties of 13-methyl-5,21-bis(phenylmethoxy)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
13-methyl-5,21-bis(phenylmethoxy)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione has a molecular weight of 551.60 g/mol, XLogP of 7.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-5,21-bis(phenylmethoxy)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione is sourced from PubChem (CID 11734329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).