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

C22H28BrN5O2 — CID 71754552

IUPACN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-[[2-(4-bromopyrazol-1-yl)acetyl]amino]benzamide
SMILESO=C(Cn1cc(Br)cn1)Nc1ccc(C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)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)/t17-,20+/m0/s1
InChIKeyKPGPFUXIEMQPRN-FXAWDEMLSA-N
MW474.40 g/mol
LogP3.28
Rot. Bonds6

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

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-[[2-(4-bromopyrazol-1-yl)acetyl]amino]benzamide (PubChem CID 71754552) has the molecular formula C22H28BrN5O2 and a molecular weight of 474.40 g/mol. Its IUPAC name is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-[[2-(4-bromopyrazol-1-yl)acetyl]amino]benzamide.

Molecular Properties

Compound NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-[[2-(4-bromopyrazol-1-yl)acetyl]amino]benzamide
PubChem CID71754552
Molecular FormulaC22H28BrN5O2
Molecular Weight474.40 g/mol
Exact Mass473.14
IUPAC NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-[[2-(4-bromopyrazol-1-yl)acetyl]amino]benzamide
SMILESO=C(Cn1cc(Br)cn1)Nc1ccc(C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)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)/t17-,20+/m0/s1
InChIKeyKPGPFUXIEMQPRN-FXAWDEMLSA-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

Analyze N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-[[2-(4-bromopyrazol-1-yl)acetyl]amino]benzamide with MolForge

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Related Compounds

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
N-[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]phenyl]-5-bromopyridine-3-carboxamide
CID 71755148
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-benzamidobenzamide
CID 163070461
N-[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]phenyl]-4-phenylbenzamide
CID 71755117
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-bromobenzamide
CID 11915088
N-[3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]phenyl]-5-bromopyridine-3-carboxamide
CID 71825601
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-(tetrazol-1-ylmethyl)benzamide
CID 91637708
N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 124861903
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(6-bromoindol-1-yl)acetamide
CID 42506818
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzamide
CID 162892158
4-[(4-bromopyrazol-1-yl)methyl]-N-(cyclobutylmethyl)benzamide
CID 95756450
2-(4-bromopyrazol-1-yl)-N-(4-phenylphenyl)acetamide
CID 19524588

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-[[2-(4-bromopyrazol-1-yl)acetyl]amino]benzamide?
The IUPAC name of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-[[2-(4-bromopyrazol-1-yl)acetyl]amino]benzamide (CID 71754552) is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-[[2-(4-bromopyrazol-1-yl)acetyl]amino]benzamide.
What is the SMILES notation for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-[[2-(4-bromopyrazol-1-yl)acetyl]amino]benzamide?
The canonical SMILES for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-[[2-(4-bromopyrazol-1-yl)acetyl]amino]benzamide is O=C(Cn1cc(Br)cn1)Nc1ccc(C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)cc1.
What is the InChIKey of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-[[2-(4-bromopyrazol-1-yl)acetyl]amino]benzamide?
The InChIKey is KPGPFUXIEMQPRN-FXAWDEMLSA-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)/t17-,20+/m0/s1.
What are the key properties of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-[[2-(4-bromopyrazol-1-yl)acetyl]amino]benzamide?
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-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-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-[[2-(4-bromopyrazol-1-yl)acetyl]amino]benzamide is sourced from PubChem (CID 71754552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).