16-oxo-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

C25H25N3O4 — CID 110067612

IUPAC16-oxo-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
SMILESO=C1NCCOCCOc2ccc(C(=O)NCc3ccncc3)cc2Cc2cccc1c2
InChIInChI=1S/C25H25N3O4/c29-24-20-3-1-2-19(14-20)15-22-16-21(25(30)28-17-18-6-8-26-9-7-18)4-5-23(22)32-13-12-31-11-10-27-24/h1-9,14,16H,10-13,15,17H2,(H,27,29)(H,28,30)
InChIKeyAVYZUWKFAQLAAH-UHFFFAOYSA-N
MW431.49 g/mol
LogP2.74
Rot. Bonds3

About 16-oxo-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

16-oxo-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 (PubChem CID 110067612) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is 16-oxo-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.

Molecular Properties

Compound Name16-oxo-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
PubChem CID110067612
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name16-oxo-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
SMILESO=C1NCCOCCOc2ccc(C(=O)NCc3ccncc3)cc2Cc2cccc1c2
InChIInChI=1S/C25H25N3O4/c29-24-20-3-1-2-19(14-20)15-22-16-21(25(30)28-17-18-6-8-26-9-7-18)4-5-23(22)32-13-12-31-11-10-27-24/h1-9,14,16H,10-13,15,17H2,(H,27,29)(H,28,30)
InChIKeyAVYZUWKFAQLAAH-UHFFFAOYSA-N
XLogP2.74
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 16-oxo-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 with MolForge

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Related Compounds

16-oxo-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 110067611
16-oxo-N-[(3-piperidin-1-ylphenyl)methyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110067596
N-[2-(dimethylamino)ethyl]-16-oxo-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110067651
N-[[2-(methoxymethyl)phenyl]methyl]-16-oxo-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110067592
16-oxo-N-[3-(1,2,4-triazol-1-yl)propyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110067657
N-(3-chlorophenyl)-16-oxo-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110070716
N-(2-hydroxy-3-propan-2-yloxypropyl)-16-oxo-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110068010
N-(2-hydroxyethyl)-N-methyl-16-oxo-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110070687
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
5-(4-propan-2-ylpiperazine-1-carbonyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one
CID 110070690
5-(3-hydroxypiperidine-1-carbonyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-16-one
CID 110070693
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

Frequently Asked Questions

What is the IUPAC name of 16-oxo-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?
The IUPAC name of 16-oxo-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 110067612) is 16-oxo-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.
What is the SMILES notation for 16-oxo-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?
The canonical SMILES for 16-oxo-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 is O=C1NCCOCCOc2ccc(C(=O)NCc3ccncc3)cc2Cc2cccc1c2.
What is the InChIKey of 16-oxo-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?
The InChIKey is AVYZUWKFAQLAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c29-24-20-3-1-2-19(14-20)15-22-16-21(25(30)28-17-18-6-8-26-9-7-18)4-5-23(22)32-13-12-31-11-10-27-24/h1-9,14,16H,10-13,15,17H2,(H,27,29)(H,28,30).
What are the key properties of 16-oxo-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?
16-oxo-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 has a molecular weight of 431.49 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-oxo-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 is sourced from PubChem (CID 110067612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).