20-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-6,11,14-trimethyl-4,7,12,14,17,19-hexazahexacyclo[10.8.2.02,10.04,9.015,22.018,21]docosa-1(20),2,5,7,9,15,17,21-octaen-13-one

C26H26N8O2 — CID 166923497

IUPAC20-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-6,11,14-trimethyl-4,7,12,14,17,19-hexazahexacyclo[10.8.2.02,10.04,9.015,22.018,21]docosa-1(20),2,5,7,9,15,17,21-octaen-13-one
SMILESCc1cn2cc3c(c2cn1)C(C)n1c(=O)n(C)c2cnc4[nH]c(-c5cnn(CC(C)(C)O)c5)c-3c4c21
InChIInChI=1S/C26H26N8O2/c1-13-9-32-11-16-19(17(32)7-27-13)14(2)34-23-18(31(5)25(34)35)8-28-24-21(23)20(16)22(30-24)15-6-29-33(10-15)12-26(3,4)36/h6-11,14,36H,12H2,1-5H3,(H,28,30)
InChIKeyCIVWNAMEKDQSAR-UHFFFAOYSA-N
MW482.55 g/mol
LogP3.40
Rot. Bonds3

About 20-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-6,11,14-trimethyl-4,7,12,14,17,19-hexazahexacyclo[10.8.2.02,10.04,9.015,22.018,21]docosa-1(20),2,5,7,9,15,17,21-octaen-13-one

20-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-6,11,14-trimethyl-4,7,12,14,17,19-hexazahexacyclo[10.8.2.02,10.04,9.015,22.018,21]docosa-1(20),2,5,7,9,15,17,21-octaen-13-one (PubChem CID 166923497) has the molecular formula C26H26N8O2 and a molecular weight of 482.55 g/mol. Its IUPAC name is 20-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-6,11,14-trimethyl-4,7,12,14,17,19-hexazahexacyclo[10.8.2.02,10.04,9.015,22.018,21]docosa-1(20),2,5,7,9,15,17,21-octaen-13-one.

Molecular Properties

Compound Name20-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-6,11,14-trimethyl-4,7,12,14,17,19-hexazahexacyclo[10.8.2.02,10.04,9.015,22.018,21]docosa-1(20),2,5,7,9,15,17,21-octaen-13-one
PubChem CID166923497
Molecular FormulaC26H26N8O2
Molecular Weight482.55 g/mol
Exact Mass482.22
IUPAC Name20-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-6,11,14-trimethyl-4,7,12,14,17,19-hexazahexacyclo[10.8.2.02,10.04,9.015,22.018,21]docosa-1(20),2,5,7,9,15,17,21-octaen-13-one
SMILESCc1cn2cc3c(c2cn1)C(C)n1c(=O)n(C)c2cnc4[nH]c(-c5cnn(CC(C)(C)O)c5)c-3c4c21
InChIInChI=1S/C26H26N8O2/c1-13-9-32-11-16-19(17(32)7-27-13)14(2)34-23-18(31(5)25(34)35)8-28-24-21(23)20(16)22(30-24)15-6-29-33(10-15)12-26(3,4)36/h6-11,14,36H,12H2,1-5H3,(H,28,30)
InChIKeyCIVWNAMEKDQSAR-UHFFFAOYSA-N
XLogP3.40
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 20-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-6,11,14-trimethyl-4,7,12,14,17,19-hexazahexacyclo[10.8.2.02,10.04,9.015,22.018,21]docosa-1(20),2,5,7,9,15,17,21-octaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-6,11,14-trimethyl-4,7,12,14,17,19-hexazahexacyclo[10.8.2.02,10.04,9.015,22.018,21]docosa-1(20),2,5,7,9,15,17,21-octaen-13-one?
The IUPAC name of 20-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-6,11,14-trimethyl-4,7,12,14,17,19-hexazahexacyclo[10.8.2.02,10.04,9.015,22.018,21]docosa-1(20),2,5,7,9,15,17,21-octaen-13-one (CID 166923497) is 20-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-6,11,14-trimethyl-4,7,12,14,17,19-hexazahexacyclo[10.8.2.02,10.04,9.015,22.018,21]docosa-1(20),2,5,7,9,15,17,21-octaen-13-one.
What is the SMILES notation for 20-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-6,11,14-trimethyl-4,7,12,14,17,19-hexazahexacyclo[10.8.2.02,10.04,9.015,22.018,21]docosa-1(20),2,5,7,9,15,17,21-octaen-13-one?
The canonical SMILES for 20-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-6,11,14-trimethyl-4,7,12,14,17,19-hexazahexacyclo[10.8.2.02,10.04,9.015,22.018,21]docosa-1(20),2,5,7,9,15,17,21-octaen-13-one is Cc1cn2cc3c(c2cn1)C(C)n1c(=O)n(C)c2cnc4[nH]c(-c5cnn(CC(C)(C)O)c5)c-3c4c21.
What is the InChIKey of 20-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-6,11,14-trimethyl-4,7,12,14,17,19-hexazahexacyclo[10.8.2.02,10.04,9.015,22.018,21]docosa-1(20),2,5,7,9,15,17,21-octaen-13-one?
The InChIKey is CIVWNAMEKDQSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O2/c1-13-9-32-11-16-19(17(32)7-27-13)14(2)34-23-18(31(5)25(34)35)8-28-24-21(23)20(16)22(30-24)15-6-29-33(10-15)12-26(3,4)36/h6-11,14,36H,12H2,1-5H3,(H,28,30).
What are the key properties of 20-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-6,11,14-trimethyl-4,7,12,14,17,19-hexazahexacyclo[10.8.2.02,10.04,9.015,22.018,21]docosa-1(20),2,5,7,9,15,17,21-octaen-13-one?
20-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-6,11,14-trimethyl-4,7,12,14,17,19-hexazahexacyclo[10.8.2.02,10.04,9.015,22.018,21]docosa-1(20),2,5,7,9,15,17,21-octaen-13-one has a molecular weight of 482.55 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-6,11,14-trimethyl-4,7,12,14,17,19-hexazahexacyclo[10.8.2.02,10.04,9.015,22.018,21]docosa-1(20),2,5,7,9,15,17,21-octaen-13-one is sourced from PubChem (CID 166923497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).