pyridin-3-yl-[14-(pyridin-3-ylmethylamino)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]methanone

C26H31N5O — CID 110069425

IUPACpyridin-3-yl-[14-(pyridin-3-ylmethylamino)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]methanone
SMILESO=C(c1cccnc1)N1CCCCCCCNCc2cc(NCc3cccnc3)ccc21
InChIInChI=1S/C26H31N5O/c32-26(22-9-7-14-29-19-22)31-15-5-3-1-2-4-12-28-20-23-16-24(10-11-25(23)31)30-18-21-8-6-13-27-17-21/h6-11,13-14,16-17,19,28,30H,1-5,12,15,18,20H2
InChIKeyZAENDENLCVHWMK-UHFFFAOYSA-N
MW429.57 g/mol
LogP4.79
Rot. Bonds4

About pyridin-3-yl-[14-(pyridin-3-ylmethylamino)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]methanone

pyridin-3-yl-[14-(pyridin-3-ylmethylamino)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]methanone (PubChem CID 110069425) has the molecular formula C26H31N5O and a molecular weight of 429.57 g/mol. Its IUPAC name is pyridin-3-yl-[14-(pyridin-3-ylmethylamino)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]methanone.

Molecular Properties

Compound Namepyridin-3-yl-[14-(pyridin-3-ylmethylamino)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]methanone
PubChem CID110069425
Molecular FormulaC26H31N5O
Molecular Weight429.57 g/mol
Exact Mass429.25
IUPAC Namepyridin-3-yl-[14-(pyridin-3-ylmethylamino)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]methanone
SMILESO=C(c1cccnc1)N1CCCCCCCNCc2cc(NCc3cccnc3)ccc21
InChIInChI=1S/C26H31N5O/c32-26(22-9-7-14-29-19-22)31-15-5-3-1-2-4-12-28-20-23-16-24(10-11-25(23)31)30-18-21-8-6-13-27-17-21/h6-11,13-14,16-17,19,28,30H,1-5,12,15,18,20H2
InChIKeyZAENDENLCVHWMK-UHFFFAOYSA-N
XLogP4.79
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

pyridin-3-yl-(14-pyrimidin-5-yl-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl)methanone
CID 155992225
N-[(3,5-dimethoxyphenyl)methyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995318
N-benzyl-N-(2-hydroxyethyl)-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995300
N-[2-(2-chlorophenyl)ethyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995332
2-(pyridine-3-carbonyl)-N-(2-pyrrolidin-1-ylsulfonylethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995344
N-[(1-methylpiperidin-4-yl)methyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995301
N-(2-morpholin-4-ylethyl)-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995356
N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995360
3-chloro-N-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylaniline
CID 19644356
3-[[1-(pyridine-3-carbonyl)-2,3-dihydroindol-5-yl]amino]-1,2-dihydropyrrol-5-one
CID 125431268
2-amino-2-methyl-N-[1-(pyridine-3-carbonyl)-2,3-dihydroindol-5-yl]propanamide
CID 119888320
N-[2-(4-chlorophenyl)ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995173

Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl-[14-(pyridin-3-ylmethylamino)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]methanone?
The IUPAC name of pyridin-3-yl-[14-(pyridin-3-ylmethylamino)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]methanone (CID 110069425) is pyridin-3-yl-[14-(pyridin-3-ylmethylamino)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]methanone.
What is the SMILES notation for pyridin-3-yl-[14-(pyridin-3-ylmethylamino)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]methanone?
The canonical SMILES for pyridin-3-yl-[14-(pyridin-3-ylmethylamino)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]methanone is O=C(c1cccnc1)N1CCCCCCCNCc2cc(NCc3cccnc3)ccc21.
What is the InChIKey of pyridin-3-yl-[14-(pyridin-3-ylmethylamino)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]methanone?
The InChIKey is ZAENDENLCVHWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O/c32-26(22-9-7-14-29-19-22)31-15-5-3-1-2-4-12-28-20-23-16-24(10-11-25(23)31)30-18-21-8-6-13-27-17-21/h6-11,13-14,16-17,19,28,30H,1-5,12,15,18,20H2.
What are the key properties of pyridin-3-yl-[14-(pyridin-3-ylmethylamino)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]methanone?
pyridin-3-yl-[14-(pyridin-3-ylmethylamino)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]methanone has a molecular weight of 429.57 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl-[14-(pyridin-3-ylmethylamino)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]methanone is sourced from PubChem (CID 110069425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).