N-[3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]phenyl]-5-bromopyridine-3-carboxamide

C23H27BrN4O2 — CID 71825601

IUPACN-[3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]phenyl]-5-bromopyridine-3-carboxamide
SMILESO=C(NC[C@@H]1CCCN2CCCC[C@H]12)c1cccc(NC(=O)c2cncc(Br)c2)c1
InChIInChI=1S/C23H27BrN4O2/c24-19-11-18(13-25-15-19)23(30)27-20-7-3-5-16(12-20)22(29)26-14-17-6-4-10-28-9-2-1-8-21(17)28/h3,5,7,11-13,15,17,21H,1-2,4,6,8-10,14H2,(H,26,29)(H,27,30)/t17-,21+/m0/s1
InChIKeyFOIUMPFEMUAUHS-LAUBAEHRSA-N
MW471.40 g/mol
LogP4.09
Rot. Bonds5

About N-[3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]phenyl]-5-bromopyridine-3-carboxamide

N-[3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]phenyl]-5-bromopyridine-3-carboxamide (PubChem CID 71825601) has the molecular formula C23H27BrN4O2 and a molecular weight of 471.40 g/mol. Its IUPAC name is N-[3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]phenyl]-5-bromopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]phenyl]-5-bromopyridine-3-carboxamide
PubChem CID71825601
Molecular FormulaC23H27BrN4O2
Molecular Weight471.40 g/mol
Exact Mass470.13
IUPAC NameN-[3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]phenyl]-5-bromopyridine-3-carboxamide
SMILESO=C(NC[C@@H]1CCCN2CCCC[C@H]12)c1cccc(NC(=O)c2cncc(Br)c2)c1
InChIInChI=1S/C23H27BrN4O2/c24-19-11-18(13-25-15-19)23(30)27-20-7-3-5-16(12-20)22(29)26-14-17-6-4-10-28-9-2-1-8-21(17)28/h3,5,7,11-13,15,17,21H,1-2,4,6,8-10,14H2,(H,26,29)(H,27,30)/t17-,21+/m0/s1
InChIKeyFOIUMPFEMUAUHS-LAUBAEHRSA-N
XLogP4.09
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.40
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]phenyl]-5-bromopyridine-3-carboxamide with MolForge

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Related Compounds

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-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-bromobenzamide
CID 11915088
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(pyrimidin-2-ylamino)benzamide
CID 71754468
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-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzamide
CID 75464729
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-[[(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
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-(3-bromophenyl)-5-(cyclohexylamino)pyridine-3-carboxamide
CID 109226964
N-[3-(aminomethyl)phenyl]-5-bromopyridine-3-carboxamide
CID 55168003
N-[[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(4-bromophenyl)-1-methylpyrazole-5-carboxamide
CID 122714860

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]phenyl]-5-bromopyridine-3-carboxamide?
The IUPAC name of 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) is N-[3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]phenyl]-5-bromopyridine-3-carboxamide.
What is the SMILES notation for N-[3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]phenyl]-5-bromopyridine-3-carboxamide?
The canonical SMILES for N-[3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]phenyl]-5-bromopyridine-3-carboxamide is O=C(NC[C@@H]1CCCN2CCCC[C@H]12)c1cccc(NC(=O)c2cncc(Br)c2)c1.
What is the InChIKey of N-[3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]phenyl]-5-bromopyridine-3-carboxamide?
The InChIKey is FOIUMPFEMUAUHS-LAUBAEHRSA-N. The full InChI is InChI=1S/C23H27BrN4O2/c24-19-11-18(13-25-15-19)23(30)27-20-7-3-5-16(12-20)22(29)26-14-17-6-4-10-28-9-2-1-8-21(17)28/h3,5,7,11-13,15,17,21H,1-2,4,6,8-10,14H2,(H,26,29)(H,27,30)/t17-,21+/m0/s1.
What are the key properties of N-[3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]phenyl]-5-bromopyridine-3-carboxamide?
N-[3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]phenyl]-5-bromopyridine-3-carboxamide has a molecular weight of 471.40 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]phenyl]-5-bromopyridine-3-carboxamide is sourced from PubChem (CID 71825601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).