13-(6-methyl-3-pyridinyl)-9-oxa-3,4,6,17,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,4,10(15),11,13,18,20-octaen-16-one

C22H18N6O2 — CID 138458385

IUPAC13-(6-methyl-3-pyridinyl)-9-oxa-3,4,6,17,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,4,10(15),11,13,18,20-octaen-16-one
SMILESCc1ccc(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2CCO3)cn1
InChIInChI=1S/C22H18N6O2/c1-14-5-6-16(12-23-14)15-7-8-19-17(11-15)22(29)26-20-4-2-3-18(25-20)21-27-24-13-28(21)9-10-30-19/h2-8,11-13H,9-10H2,1H3,(H,25,26,29)
InChIKeyLMIGRCZYHCAEST-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.36
Rot. Bonds1

About 13-(6-methyl-3-pyridinyl)-9-oxa-3,4,6,17,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,4,10(15),11,13,18,20-octaen-16-one

13-(6-methyl-3-pyridinyl)-9-oxa-3,4,6,17,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,4,10(15),11,13,18,20-octaen-16-one (PubChem CID 138458385) has the molecular formula C22H18N6O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is 13-(6-methyl-3-pyridinyl)-9-oxa-3,4,6,17,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,4,10(15),11,13,18,20-octaen-16-one.

Molecular Properties

Compound Name13-(6-methyl-3-pyridinyl)-9-oxa-3,4,6,17,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,4,10(15),11,13,18,20-octaen-16-one
PubChem CID138458385
Molecular FormulaC22H18N6O2
Molecular Weight398.43 g/mol
Exact Mass398.15
IUPAC Name13-(6-methyl-3-pyridinyl)-9-oxa-3,4,6,17,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,4,10(15),11,13,18,20-octaen-16-one
SMILESCc1ccc(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2CCO3)cn1
InChIInChI=1S/C22H18N6O2/c1-14-5-6-16(12-23-14)15-7-8-19-17(11-15)22(29)26-20-4-2-3-18(25-20)21-27-24-13-28(21)9-10-30-19/h2-8,11-13H,9-10H2,1H3,(H,25,26,29)
InChIKeyLMIGRCZYHCAEST-UHFFFAOYSA-N
XLogP3.36
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 13-(6-methyl-3-pyridinyl)-9-oxa-3,4,6,17,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,4,10(15),11,13,18,20-octaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(6-methyl-3-pyridinyl)-9-oxa-3,4,6,17,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,4,10(15),11,13,18,20-octaen-16-one?
The IUPAC name of 13-(6-methyl-3-pyridinyl)-9-oxa-3,4,6,17,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,4,10(15),11,13,18,20-octaen-16-one (CID 138458385) is 13-(6-methyl-3-pyridinyl)-9-oxa-3,4,6,17,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,4,10(15),11,13,18,20-octaen-16-one.
What is the SMILES notation for 13-(6-methyl-3-pyridinyl)-9-oxa-3,4,6,17,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,4,10(15),11,13,18,20-octaen-16-one?
The canonical SMILES for 13-(6-methyl-3-pyridinyl)-9-oxa-3,4,6,17,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,4,10(15),11,13,18,20-octaen-16-one is Cc1ccc(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2CCO3)cn1.
What is the InChIKey of 13-(6-methyl-3-pyridinyl)-9-oxa-3,4,6,17,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,4,10(15),11,13,18,20-octaen-16-one?
The InChIKey is LMIGRCZYHCAEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O2/c1-14-5-6-16(12-23-14)15-7-8-19-17(11-15)22(29)26-20-4-2-3-18(25-20)21-27-24-13-28(21)9-10-30-19/h2-8,11-13H,9-10H2,1H3,(H,25,26,29).
What are the key properties of 13-(6-methyl-3-pyridinyl)-9-oxa-3,4,6,17,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,4,10(15),11,13,18,20-octaen-16-one?
13-(6-methyl-3-pyridinyl)-9-oxa-3,4,6,17,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,4,10(15),11,13,18,20-octaen-16-one has a molecular weight of 398.43 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(6-methyl-3-pyridinyl)-9-oxa-3,4,6,17,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2,4,10(15),11,13,18,20-octaen-16-one is sourced from PubChem (CID 138458385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).