13-hydroxy-3,23-bis(prop-2-enyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione

C26H19N3O3 — CID 155807298

IUPAC13-hydroxy-3,23-bis(prop-2-enyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
SMILESC=CCn1c2ccccc2c2c3c(c4c5ccccc5n(CC=C)c4c21)C(=O)N(O)C3=O
InChIInChI=1S/C26H19N3O3/c1-3-13-27-17-11-7-5-9-15(17)19-21-22(26(31)29(32)25(21)30)20-16-10-6-8-12-18(16)28(14-4-2)24(20)23(19)27/h3-12,32H,1-2,13-14H2
InChIKeyOWCBXAYVALOUSY-UHFFFAOYSA-N
MW421.46 g/mol
LogP5.26
Rot. Bonds4

About 13-hydroxy-3,23-bis(prop-2-enyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione

13-hydroxy-3,23-bis(prop-2-enyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione (PubChem CID 155807298) has the molecular formula C26H19N3O3 and a molecular weight of 421.46 g/mol. Its IUPAC name is 13-hydroxy-3,23-bis(prop-2-enyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione.

Molecular Properties

Compound Name13-hydroxy-3,23-bis(prop-2-enyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
PubChem CID155807298
Molecular FormulaC26H19N3O3
Molecular Weight421.46 g/mol
Exact Mass421.14
IUPAC Name13-hydroxy-3,23-bis(prop-2-enyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
SMILESC=CCn1c2ccccc2c2c3c(c4c5ccccc5n(CC=C)c4c21)C(=O)N(O)C3=O
InChIInChI=1S/C26H19N3O3/c1-3-13-27-17-11-7-5-9-15(17)19-21-22(26(31)29(32)25(21)30)20-16-10-6-8-12-18(16)28(14-4-2)24(20)23(19)27/h3-12,32H,1-2,13-14H2
InChIKeyOWCBXAYVALOUSY-UHFFFAOYSA-N
XLogP5.26
TPSA67.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.46
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 13-hydroxy-3,23-bis(prop-2-enyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-hydroxy-3,23-bis(prop-2-enyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?
The IUPAC name of 13-hydroxy-3,23-bis(prop-2-enyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione (CID 155807298) is 13-hydroxy-3,23-bis(prop-2-enyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione.
What is the SMILES notation for 13-hydroxy-3,23-bis(prop-2-enyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?
The canonical SMILES for 13-hydroxy-3,23-bis(prop-2-enyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione is C=CCn1c2ccccc2c2c3c(c4c5ccccc5n(CC=C)c4c21)C(=O)N(O)C3=O.
What is the InChIKey of 13-hydroxy-3,23-bis(prop-2-enyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?
The InChIKey is OWCBXAYVALOUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O3/c1-3-13-27-17-11-7-5-9-15(17)19-21-22(26(31)29(32)25(21)30)20-16-10-6-8-12-18(16)28(14-4-2)24(20)23(19)27/h3-12,32H,1-2,13-14H2.
What are the key properties of 13-hydroxy-3,23-bis(prop-2-enyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?
13-hydroxy-3,23-bis(prop-2-enyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione has a molecular weight of 421.46 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-hydroxy-3,23-bis(prop-2-enyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione is sourced from PubChem (CID 155807298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).