29-hydroxy-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione

C27H21N5O3 — CID 136987969

IUPAC29-hydroxy-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione
SMILESO=C1Nc2nc3ccccc3n2CCc2ccc(O)c(c2)-c2ccc(=O)n(n2)Cc2cccc1c2
InChIInChI=1S/C27H21N5O3/c33-24-10-8-17-12-13-31-23-7-2-1-6-22(23)28-27(31)29-26(35)19-5-3-4-18(14-19)16-32-25(34)11-9-21(30-32)20(24)15-17/h1-11,14-15,33H,12-13,16H2,(H,28,29,35)
InChIKeyJZTNETIKRDLWCZ-UHFFFAOYSA-N
MW463.50 g/mol
LogP3.82
Rot. Bonds

About 29-hydroxy-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione

29-hydroxy-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione (PubChem CID 136987969) has the molecular formula C27H21N5O3 and a molecular weight of 463.50 g/mol. Its IUPAC name is 29-hydroxy-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione.

Molecular Properties

Compound Name29-hydroxy-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione
PubChem CID136987969
Molecular FormulaC27H21N5O3
Molecular Weight463.50 g/mol
Exact Mass463.16
IUPAC Name29-hydroxy-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione
SMILESO=C1Nc2nc3ccccc3n2CCc2ccc(O)c(c2)-c2ccc(=O)n(n2)Cc2cccc1c2
InChIInChI=1S/C27H21N5O3/c33-24-10-8-17-12-13-31-23-7-2-1-6-22(23)28-27(31)29-26(35)19-5-3-4-18(14-19)16-32-25(34)11-9-21(30-32)20(24)15-17/h1-11,14-15,33H,12-13,16H2,(H,28,29,35)
InChIKeyJZTNETIKRDLWCZ-UHFFFAOYSA-N
XLogP3.82
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 29-hydroxy-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 29-hydroxy-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione?
The IUPAC name of 29-hydroxy-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione (CID 136987969) is 29-hydroxy-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione.
What is the SMILES notation for 29-hydroxy-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione?
The canonical SMILES for 29-hydroxy-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione is O=C1Nc2nc3ccccc3n2CCc2ccc(O)c(c2)-c2ccc(=O)n(n2)Cc2cccc1c2.
What is the InChIKey of 29-hydroxy-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione?
The InChIKey is JZTNETIKRDLWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O3/c33-24-10-8-17-12-13-31-23-7-2-1-6-22(23)28-27(31)29-26(35)19-5-3-4-18(14-19)16-32-25(34)11-9-21(30-32)20(24)15-17/h1-11,14-15,33H,12-13,16H2,(H,28,29,35).
What are the key properties of 29-hydroxy-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione?
29-hydroxy-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione has a molecular weight of 463.50 g/mol, XLogP of 3.82, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 29-hydroxy-6,14,16,23,32-pentazahexacyclo[24.3.1.12,6.18,12.015,23.017,22]dotriaconta-1(29),2(32),3,8(31),9,11,15,17,19,21,26(30),27-dodecaene-5,13-dione is sourced from PubChem (CID 136987969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).