14-(1-methylpyrazol-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one

C22H21N7O2 — CID 142412070

IUPAC14-(1-methylpyrazol-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
SMILESCn1cc(-c2ccc3c(c2)OCCCCn2cnnc2-c2cccc(n2)NC3=O)cn1
InChIInChI=1S/C22H21N7O2/c1-28-13-16(12-24-28)15-7-8-17-19(11-15)31-10-3-2-9-29-14-23-27-21(29)18-5-4-6-20(25-18)26-22(17)30/h4-8,11-14H,2-3,9-10H2,1H3,(H,25,26,30)
InChIKeyYBJGWURKJFQTSS-UHFFFAOYSA-N
MW415.46 g/mol
LogP3.17
Rot. Bonds1

About 14-(1-methylpyrazol-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one

14-(1-methylpyrazol-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (PubChem CID 142412070) has the molecular formula C22H21N7O2 and a molecular weight of 415.46 g/mol. Its IUPAC name is 14-(1-methylpyrazol-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one.

Molecular Properties

Compound Name14-(1-methylpyrazol-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
PubChem CID142412070
Molecular FormulaC22H21N7O2
Molecular Weight415.46 g/mol
Exact Mass415.18
IUPAC Name14-(1-methylpyrazol-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
SMILESCn1cc(-c2ccc3c(c2)OCCCCn2cnnc2-c2cccc(n2)NC3=O)cn1
InChIInChI=1S/C22H21N7O2/c1-28-13-16(12-24-28)15-7-8-17-19(11-15)31-10-3-2-9-29-14-23-27-21(29)18-5-4-6-20(25-18)26-22(17)30/h4-8,11-14H,2-3,9-10H2,1H3,(H,25,26,30)
InChIKeyYBJGWURKJFQTSS-UHFFFAOYSA-N
XLogP3.17
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 14-(1-methylpyrazol-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 14-(1-methylpyrazol-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The IUPAC name of 14-(1-methylpyrazol-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (CID 142412070) is 14-(1-methylpyrazol-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one.
What is the SMILES notation for 14-(1-methylpyrazol-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The canonical SMILES for 14-(1-methylpyrazol-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one is Cn1cc(-c2ccc3c(c2)OCCCCn2cnnc2-c2cccc(n2)NC3=O)cn1.
What is the InChIKey of 14-(1-methylpyrazol-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The InChIKey is YBJGWURKJFQTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O2/c1-28-13-16(12-24-28)15-7-8-17-19(11-15)31-10-3-2-9-29-14-23-27-21(29)18-5-4-6-20(25-18)26-22(17)30/h4-8,11-14H,2-3,9-10H2,1H3,(H,25,26,30).
What are the key properties of 14-(1-methylpyrazol-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
14-(1-methylpyrazol-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one has a molecular weight of 415.46 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(1-methylpyrazol-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one is sourced from PubChem (CID 142412070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).