15-(pyridin-3-ylmethyl)-5-pyrimidin-5-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene

C28H28N4O2 — CID 133067561

IUPAC15-(pyridin-3-ylmethyl)-5-pyrimidin-5-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene
SMILESc1cncc(CN2CCOCCOc3ccc(-c4cncnc4)cc3Cc3cccc(c3)C2)c1
InChIInChI=1S/C28H28N4O2/c1-3-22-13-23(4-1)19-32(20-24-5-2-8-29-16-24)9-10-33-11-12-34-28-7-6-25(15-26(28)14-22)27-17-30-21-31-18-27/h1-8,13,15-18,21H,9-12,14,19-20H2
InChIKeyYXSRQQSFSZREDJ-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.54
Rot. Bonds3

About 15-(pyridin-3-ylmethyl)-5-pyrimidin-5-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene

15-(pyridin-3-ylmethyl)-5-pyrimidin-5-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene (PubChem CID 133067561) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 15-(pyridin-3-ylmethyl)-5-pyrimidin-5-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene.

Molecular Properties

Compound Name15-(pyridin-3-ylmethyl)-5-pyrimidin-5-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene
PubChem CID133067561
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name15-(pyridin-3-ylmethyl)-5-pyrimidin-5-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene
SMILESc1cncc(CN2CCOCCOc3ccc(-c4cncnc4)cc3Cc3cccc(c3)C2)c1
InChIInChI=1S/C28H28N4O2/c1-3-22-13-23(4-1)19-32(20-24-5-2-8-29-16-24)9-10-33-11-12-34-28-7-6-25(15-26(28)14-22)27-17-30-21-31-18-27/h1-8,13,15-18,21H,9-12,14,19-20H2
InChIKeyYXSRQQSFSZREDJ-UHFFFAOYSA-N
XLogP4.54
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 15-(pyridin-3-ylmethyl)-5-pyrimidin-5-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene with MolForge

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Related Compounds

(2S)-2-amino-4-phenyl-1-(5-pyrimidin-5-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)butan-1-one
CID 110064390
(2R)-2-amino-4-methylsulfanyl-1-(5-pyrimidin-5-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)butan-1-one
CID 110074780
15-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072459
16-(pyridin-3-ylmethyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 11523230
(2S)-2-amino-3-(1H-indol-3-yl)-1-(5-pyridin-3-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)propan-1-one
CID 110062790
15-(cyclopropylmethyl)-5-ethyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene
CID 133073491
15-[(3,4-difluorophenyl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid
CID 155994854
5-(3,5-dimethyl-1,2-oxazol-4-yl)-15-[(2-fluorophenyl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene
CID 133067329
1-(5-pyridin-3-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone
CID 133067123
1-[5-[(5-methyl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-15-yl]-4-pyrazol-1-ylbutan-1-one
CID 155994359
15-(pyridin-2-ylmethyl)-N-(pyridin-4-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 155993848
[15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-5-yl]-pyrrolidin-1-ylmethanone
CID 110072590

Frequently Asked Questions

What is the IUPAC name of 15-(pyridin-3-ylmethyl)-5-pyrimidin-5-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene?
The IUPAC name of 15-(pyridin-3-ylmethyl)-5-pyrimidin-5-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene (CID 133067561) is 15-(pyridin-3-ylmethyl)-5-pyrimidin-5-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene.
What is the SMILES notation for 15-(pyridin-3-ylmethyl)-5-pyrimidin-5-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene?
The canonical SMILES for 15-(pyridin-3-ylmethyl)-5-pyrimidin-5-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene is c1cncc(CN2CCOCCOc3ccc(-c4cncnc4)cc3Cc3cccc(c3)C2)c1.
What is the InChIKey of 15-(pyridin-3-ylmethyl)-5-pyrimidin-5-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene?
The InChIKey is YXSRQQSFSZREDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-3-22-13-23(4-1)19-32(20-24-5-2-8-29-16-24)9-10-33-11-12-34-28-7-6-25(15-26(28)14-22)27-17-30-21-31-18-27/h1-8,13,15-18,21H,9-12,14,19-20H2.
What are the key properties of 15-(pyridin-3-ylmethyl)-5-pyrimidin-5-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene?
15-(pyridin-3-ylmethyl)-5-pyrimidin-5-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene has a molecular weight of 452.56 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(pyridin-3-ylmethyl)-5-pyrimidin-5-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene is sourced from PubChem (CID 133067561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).