N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-[[2-(4-bromopyrazol-1-yl)acetyl]amino]benzamide

C22H28BrN5O2 — CID 163086944

IUPACN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-[[2-(4-bromopyrazol-1-yl)acetyl]amino]benzamide
SMILESO=C(Cn1cc(Br)cn1)Nc1ccc(C(=O)NCC2CCCN3CCCCC23)cc1
InChIInChI=1S/C22H28BrN5O2/c23-18-13-25-28(14-18)15-21(29)26-19-8-6-16(7-9-19)22(30)24-12-17-4-3-11-27-10-2-1-5-20(17)27/h6-9,13-14,17,20H,1-5,10-12,15H2,(H,24,30)(H,26,29)
InChIKeyKPGPFUXIEMQPRN-UHFFFAOYSA-N
MW474.40 g/mol
LogP3.28
Rot. Bonds6

About N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-[[2-(4-bromopyrazol-1-yl)acetyl]amino]benzamide

N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-[[2-(4-bromopyrazol-1-yl)acetyl]amino]benzamide (PubChem CID 163086944) has the molecular formula C22H28BrN5O2 and a molecular weight of 474.40 g/mol. Its IUPAC name is N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-[[2-(4-bromopyrazol-1-yl)acetyl]amino]benzamide.

Molecular Properties

Compound NameN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-[[2-(4-bromopyrazol-1-yl)acetyl]amino]benzamide
PubChem CID163086944
Molecular FormulaC22H28BrN5O2
Molecular Weight474.40 g/mol
Exact Mass473.14
IUPAC NameN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-[[2-(4-bromopyrazol-1-yl)acetyl]amino]benzamide
SMILESO=C(Cn1cc(Br)cn1)Nc1ccc(C(=O)NCC2CCCN3CCCCC23)cc1
InChIInChI=1S/C22H28BrN5O2/c23-18-13-25-28(14-18)15-21(29)26-19-8-6-16(7-9-19)22(30)24-12-17-4-3-11-27-10-2-1-5-20(17)27/h6-9,13-14,17,20H,1-5,10-12,15H2,(H,24,30)(H,26,29)
InChIKeyKPGPFUXIEMQPRN-UHFFFAOYSA-N
XLogP3.28
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.40
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-[[2-(4-bromopyrazol-1-yl)acetyl]amino]benzamide?
The IUPAC name of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-[[2-(4-bromopyrazol-1-yl)acetyl]amino]benzamide (CID 163086944) is N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-[[2-(4-bromopyrazol-1-yl)acetyl]amino]benzamide.
What is the SMILES notation for N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-[[2-(4-bromopyrazol-1-yl)acetyl]amino]benzamide?
The canonical SMILES for N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-[[2-(4-bromopyrazol-1-yl)acetyl]amino]benzamide is O=C(Cn1cc(Br)cn1)Nc1ccc(C(=O)NCC2CCCN3CCCCC23)cc1.
What is the InChIKey of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-[[2-(4-bromopyrazol-1-yl)acetyl]amino]benzamide?
The InChIKey is KPGPFUXIEMQPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN5O2/c23-18-13-25-28(14-18)15-21(29)26-19-8-6-16(7-9-19)22(30)24-12-17-4-3-11-27-10-2-1-5-20(17)27/h6-9,13-14,17,20H,1-5,10-12,15H2,(H,24,30)(H,26,29).
What are the key properties of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-[[2-(4-bromopyrazol-1-yl)acetyl]amino]benzamide?
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-[[2-(4-bromopyrazol-1-yl)acetyl]amino]benzamide has a molecular weight of 474.40 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-[[2-(4-bromopyrazol-1-yl)acetyl]amino]benzamide is sourced from PubChem (CID 163086944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).