5-(5-cyclobutyl-2,8-dioxa-5-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-13-yl)-N-methylpyridine-2-carboxamide

C23H29N3O3 — CID 143841948

IUPAC5-(5-cyclobutyl-2,8-dioxa-5-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-13-yl)-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(-c2ccc3c(c2)CCOCCN(C2CCC2)CCO3)cn1
InChIInChI=1S/C23H29N3O3/c1-24-23(27)21-7-5-19(16-25-21)17-6-8-22-18(15-17)9-12-28-13-10-26(11-14-29-22)20-3-2-4-20/h5-8,15-16,20H,2-4,9-14H2,1H3,(H,24,27)
InChIKeyJBBRSVALFAIBIU-UHFFFAOYSA-N
MW395.50 g/mol
LogP2.91
Rot. Bonds3

About 5-(5-cyclobutyl-2,8-dioxa-5-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-13-yl)-N-methylpyridine-2-carboxamide

5-(5-cyclobutyl-2,8-dioxa-5-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-13-yl)-N-methylpyridine-2-carboxamide (PubChem CID 143841948) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 5-(5-cyclobutyl-2,8-dioxa-5-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-13-yl)-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-(5-cyclobutyl-2,8-dioxa-5-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-13-yl)-N-methylpyridine-2-carboxamide
PubChem CID143841948
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name5-(5-cyclobutyl-2,8-dioxa-5-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-13-yl)-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(-c2ccc3c(c2)CCOCCN(C2CCC2)CCO3)cn1
InChIInChI=1S/C23H29N3O3/c1-24-23(27)21-7-5-19(16-25-21)17-6-8-22-18(15-17)9-12-28-13-10-26(11-14-29-22)20-3-2-4-20/h5-8,15-16,20H,2-4,9-14H2,1H3,(H,24,27)
InChIKeyJBBRSVALFAIBIU-UHFFFAOYSA-N
XLogP2.91
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5-cyclobutyl-2,8-dioxa-5-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-13-yl)-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-(5-cyclobutyl-2,8-dioxa-5-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-13-yl)-N-methylpyridine-2-carboxamide (CID 143841948) is 5-(5-cyclobutyl-2,8-dioxa-5-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-13-yl)-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-(5-cyclobutyl-2,8-dioxa-5-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-13-yl)-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-(5-cyclobutyl-2,8-dioxa-5-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-13-yl)-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(-c2ccc3c(c2)CCOCCN(C2CCC2)CCO3)cn1.
What is the InChIKey of 5-(5-cyclobutyl-2,8-dioxa-5-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-13-yl)-N-methylpyridine-2-carboxamide?
The InChIKey is JBBRSVALFAIBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-24-23(27)21-7-5-19(16-25-21)17-6-8-22-18(15-17)9-12-28-13-10-26(11-14-29-22)20-3-2-4-20/h5-8,15-16,20H,2-4,9-14H2,1H3,(H,24,27).
What are the key properties of 5-(5-cyclobutyl-2,8-dioxa-5-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-13-yl)-N-methylpyridine-2-carboxamide?
5-(5-cyclobutyl-2,8-dioxa-5-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-13-yl)-N-methylpyridine-2-carboxamide has a molecular weight of 395.50 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-cyclobutyl-2,8-dioxa-5-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-13-yl)-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 143841948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).