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

C30H33N3O2 — CID 71755117

IUPACN-[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]phenyl]-4-phenylbenzamide
SMILESO=C(NC[C@@H]1CCCN2CCCC[C@H]12)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C30H33N3O2/c34-29(31-21-26-9-6-20-33-19-5-4-10-28(26)33)24-15-17-27(18-16-24)32-30(35)25-13-11-23(12-14-25)22-7-2-1-3-8-22/h1-3,7-8,11-18,26,28H,4-6,9-10,19-21H2,(H,31,34)(H,32,35)/t26-,28+/m0/s1
InChIKeyOJKMMBZPIPQDDE-XTEPFMGCSA-N
MW467.61 g/mol
LogP5.60
Rot. Bonds6

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

N-[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]phenyl]-4-phenylbenzamide (PubChem CID 71755117) has the molecular formula C30H33N3O2 and a molecular weight of 467.61 g/mol. Its IUPAC name is N-[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]phenyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]phenyl]-4-phenylbenzamide
PubChem CID71755117
Molecular FormulaC30H33N3O2
Molecular Weight467.61 g/mol
Exact Mass467.26
IUPAC NameN-[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]phenyl]-4-phenylbenzamide
SMILESO=C(NC[C@@H]1CCCN2CCCC[C@H]12)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C30H33N3O2/c34-29(31-21-26-9-6-20-33-19-5-4-10-28(26)33)24-15-17-27(18-16-24)32-30(35)25-13-11-23(12-14-25)22-7-2-1-3-8-22/h1-3,7-8,11-18,26,28H,4-6,9-10,19-21H2,(H,31,34)(H,32,35)/t26-,28+/m0/s1
InChIKeyOJKMMBZPIPQDDE-XTEPFMGCSA-N
XLogP5.60
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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]-5-bromopyridine-3-carboxamide
CID 71755148
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-[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 76607531
[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 4-[(4-methylbenzoyl)amino]benzoate
CID 23889763
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-bromobenzamide
CID 11915088
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-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-(tetrazol-1-ylmethyl)benzamide
CID 91637708
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-benzamidoacetate
CID 673400
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-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N'-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]oxamide
CID 124648090

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]phenyl]-4-phenylbenzamide?
The IUPAC name of N-[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]phenyl]-4-phenylbenzamide (CID 71755117) is N-[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]phenyl]-4-phenylbenzamide.
What is the SMILES notation for N-[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]phenyl]-4-phenylbenzamide?
The canonical SMILES for N-[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]phenyl]-4-phenylbenzamide is O=C(NC[C@@H]1CCCN2CCCC[C@H]12)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of N-[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]phenyl]-4-phenylbenzamide?
The InChIKey is OJKMMBZPIPQDDE-XTEPFMGCSA-N. The full InChI is InChI=1S/C30H33N3O2/c34-29(31-21-26-9-6-20-33-19-5-4-10-28(26)33)24-15-17-27(18-16-24)32-30(35)25-13-11-23(12-14-25)22-7-2-1-3-8-22/h1-3,7-8,11-18,26,28H,4-6,9-10,19-21H2,(H,31,34)(H,32,35)/t26-,28+/m0/s1.
What are the key properties of N-[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]phenyl]-4-phenylbenzamide?
N-[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]phenyl]-4-phenylbenzamide has a molecular weight of 467.61 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]phenyl]-4-phenylbenzamide is sourced from PubChem (CID 71755117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).