N-(2-imidazol-1-ylethyl)-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

C26H32N6O2 — CID 155995198

IUPACN-(2-imidazol-1-ylethyl)-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
SMILESO=C(NCCn1ccnc1)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1ccncc1
InChIInChI=1S/C26H32N6O2/c33-25(30-14-17-31-16-13-29-20-31)22-6-7-24-23(18-22)19-28-10-4-2-1-3-5-15-32(24)26(34)21-8-11-27-12-9-21/h6-9,11-13,16,18,20,28H,1-5,10,14-15,17,19H2,(H,30,33)
InChIKeyUHSIFPJSWWRAHR-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.41
Rot. Bonds5

About N-(2-imidazol-1-ylethyl)-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

N-(2-imidazol-1-ylethyl)-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 155995198) has the molecular formula C26H32N6O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is N-(2-imidazol-1-ylethyl)-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

Molecular Properties

Compound NameN-(2-imidazol-1-ylethyl)-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
PubChem CID155995198
Molecular FormulaC26H32N6O2
Molecular Weight460.58 g/mol
Exact Mass460.26
IUPAC NameN-(2-imidazol-1-ylethyl)-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
SMILESO=C(NCCn1ccnc1)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1ccncc1
InChIInChI=1S/C26H32N6O2/c33-25(30-14-17-31-16-13-29-20-31)22-6-7-24-23(18-22)19-28-10-4-2-1-3-5-15-32(24)26(34)21-8-11-27-12-9-21/h6-9,11-13,16,18,20,28H,1-5,10,14-15,17,19H2,(H,30,33)
InChIKeyUHSIFPJSWWRAHR-UHFFFAOYSA-N
XLogP3.41
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-imidazol-1-ylbutyl)-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995203
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
N-[2-(1-methylpiperidin-3-yl)ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995190
N-[2-[5-(methanesulfonamido)pyrazol-1-yl]ethyl]-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995215
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
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-(3-methylbutyl)-2-(2-methylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995499
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
2-(2-methylpropanoyl)-N-(2-pyridin-2-ylethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995514
N-[3-(dimethylamino)propyl]-2-(2-methoxyacetyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155995285

Frequently Asked Questions

What is the IUPAC name of N-(2-imidazol-1-ylethyl)-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
The IUPAC name of N-(2-imidazol-1-ylethyl)-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 155995198) is N-(2-imidazol-1-ylethyl)-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.
What is the SMILES notation for N-(2-imidazol-1-ylethyl)-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
The canonical SMILES for N-(2-imidazol-1-ylethyl)-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is O=C(NCCn1ccnc1)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1ccncc1.
What is the InChIKey of N-(2-imidazol-1-ylethyl)-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
The InChIKey is UHSIFPJSWWRAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2/c33-25(30-14-17-31-16-13-29-20-31)22-6-7-24-23(18-22)19-28-10-4-2-1-3-5-15-32(24)26(34)21-8-11-27-12-9-21/h6-9,11-13,16,18,20,28H,1-5,10,14-15,17,19H2,(H,30,33).
What are the key properties of N-(2-imidazol-1-ylethyl)-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?
N-(2-imidazol-1-ylethyl)-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 460.58 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-imidazol-1-ylethyl)-2-(pyridine-4-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 155995198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).