2-benzhydryl-N-(quinolin-8-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride

C30H32ClN3 — CID 19811798

IUPAC2-benzhydryl-N-(quinolin-8-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride
SMILESCl.c1ccc(C(c2ccccc2)C2C(NCc3cccc4cccnc34)C3CCN2CC3)cc1
InChIInChI=1S/C30H31N3.ClH/c1-3-9-22(10-4-1)27(23-11-5-2-6-12-23)30-29(25-16-19-33(30)20-17-25)32-21-26-14-7-13-24-15-8-18-31-28(24)26;/h1-15,18,25,27,29-30,32H,16-17,19-21H2;1H
InChIKeyNSAQEGOOVYJMDB-UHFFFAOYSA-N
MW470.06 g/mol
LogP6.04
Rot. Bonds6

About 2-benzhydryl-N-(quinolin-8-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride

2-benzhydryl-N-(quinolin-8-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride (PubChem CID 19811798) has the molecular formula C30H32ClN3 and a molecular weight of 470.06 g/mol. Its IUPAC name is 2-benzhydryl-N-(quinolin-8-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride.

Molecular Properties

Compound Name2-benzhydryl-N-(quinolin-8-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride
PubChem CID19811798
Molecular FormulaC30H32ClN3
Molecular Weight470.06 g/mol
Exact Mass469.23
IUPAC Name2-benzhydryl-N-(quinolin-8-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride
SMILESCl.c1ccc(C(c2ccccc2)C2C(NCc3cccc4cccnc34)C3CCN2CC3)cc1
InChIInChI=1S/C30H31N3.ClH/c1-3-9-22(10-4-1)27(23-11-5-2-6-12-23)30-29(25-16-19-33(30)20-17-25)32-21-26-14-7-13-24-15-8-18-31-28(24)26;/h1-15,18,25,27,29-30,32H,16-17,19-21H2;1H
InChIKeyNSAQEGOOVYJMDB-UHFFFAOYSA-N
XLogP6.04
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.06
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-benzhydryl-N-(quinolin-8-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride with MolForge

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Related Compounds

2-[[[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]pyridin-3-ol
CID 67825542
2-benzhydryl-N-(pyridin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 19811759
(2S,3S,4R)-2-benzhydryl-N-[(2-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine
CID 23376848
(3R)-2-benzhydryl-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 59045714
(1S)-2-methyl-1-phenyl-N-(quinolin-8-ylmethyl)propan-1-amine
CID 124823553
N-benzyl-2-[phenyl-[3-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 67825740
2-benzhydryl-N-[(5-ethyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 10160487
(2S,3R)-N-[(2-methoxyphenyl)methyl]-2-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 67825428
N-(quinolin-8-ylmethyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 112728504
2-benzhydryl-N-[(3-methoxythiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 19811737
2-phenyl-N-(quinolin-8-ylmethyl)propan-1-amine
CID 43182084
N-benzyl-2-(2-methyl-1-phenylpropyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 57230995

Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-N-(quinolin-8-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride?
The IUPAC name of 2-benzhydryl-N-(quinolin-8-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride (CID 19811798) is 2-benzhydryl-N-(quinolin-8-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride.
What is the SMILES notation for 2-benzhydryl-N-(quinolin-8-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride?
The canonical SMILES for 2-benzhydryl-N-(quinolin-8-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride is Cl.c1ccc(C(c2ccccc2)C2C(NCc3cccc4cccnc34)C3CCN2CC3)cc1.
What is the InChIKey of 2-benzhydryl-N-(quinolin-8-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride?
The InChIKey is NSAQEGOOVYJMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3.ClH/c1-3-9-22(10-4-1)27(23-11-5-2-6-12-23)30-29(25-16-19-33(30)20-17-25)32-21-26-14-7-13-24-15-8-18-31-28(24)26;/h1-15,18,25,27,29-30,32H,16-17,19-21H2;1H.
What are the key properties of 2-benzhydryl-N-(quinolin-8-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride?
2-benzhydryl-N-(quinolin-8-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride has a molecular weight of 470.06 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-N-(quinolin-8-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine;hydrochloride is sourced from PubChem (CID 19811798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).