((2R,4S)-2-Benzyl-4-((quinolin-4-ylmethyl)amino)piperidin-1-yl)(3,5-dimethylphenyl)methanone

C31H33N3O — CID 9869033

IUPAC[(2R,4S)-2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone
SMILESCC1=CC(=CC(=C1)C(=O)N2CC[C@@H](C[C@H]2CC3=CC=CC=C3)NCC4=CC=NC5=CC=CC=C45)C
InChIInChI=1S/C31H33N3O/c1-22-16-23(2)18-26(17-22)31(35)34-15-13-27(20-28(34)19-24-8-4-3-5-9-24)33-21-25-12-14-32-30-11-7-6-10-29(25)30/h3-12,14,16-18,27-28,33H,13,15,19-21H2,1-2H3/t27-,28+/m0/s1
InChIKeyWQZUOBIIPDZRJP-WUFINQPMSA-N
MW463.60 g/mol
LogP6.00
Rot. Bonds6

About ((2R,4S)-2-Benzyl-4-((quinolin-4-ylmethyl)amino)piperidin-1-yl)(3,5-dimethylphenyl)methanone

((2R,4S)-2-Benzyl-4-((quinolin-4-ylmethyl)amino)piperidin-1-yl)(3,5-dimethylphenyl)methanone (PubChem CID 9869033) has the molecular formula C31H33N3O and a molecular weight of 463.60 g/mol. Its IUPAC name is [(2R,4S)-2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name((2R,4S)-2-Benzyl-4-((quinolin-4-ylmethyl)amino)piperidin-1-yl)(3,5-dimethylphenyl)methanone
PubChem CID9869033
Molecular FormulaC31H33N3O
Molecular Weight463.60 g/mol
Exact Mass463.26
IUPAC Name[(2R,4S)-2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone
SMILESCC1=CC(=CC(=C1)C(=O)N2CC[C@@H](C[C@H]2CC3=CC=CC=C3)NCC4=CC=NC5=CC=CC=C45)C
InChIInChI=1S/C31H33N3O/c1-22-16-23(2)18-26(17-22)31(35)34-15-13-27(20-28(34)19-24-8-4-3-5-9-24)33-21-25-12-14-32-30-11-7-6-10-29(25)30/h3-12,14,16-18,27-28,33H,13,15,19-21H2,1-2H3/t27-,28+/m0/s1
InChIKeyWQZUOBIIPDZRJP-WUFINQPMSA-N
XLogP6.00
TPSA45.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity666

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ((2R,4S)-2-Benzyl-4-((quinolin-4-ylmethyl)amino)piperidin-1-yl)(3,5-dimethylphenyl)methanone with MolForge

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Related Compounds

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CID 33625
Baxdrostat
CID 71535962
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LY-517717
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Indoramin hydrochloride
CID 38102
Lly-507
CID 91623361
SB 222200
CID 6604009
9-amino-N-(3-(dimethylamino)propyl)acridine-4-carboxamide
CID 150238
4-Chloro-N-((R)-1-(cis-4-(6-fluoroquinolin-4-yl)cyclohexyl)ethyl)benzamide
CID 121318866
N-(3-(benzyl(methyl)amino)propyl)-9-chloro-5,6,7,8-tetrahydroacridine-2-carboxamide
CID 73349008
(S)-N-(1-(Pyridin-2-YL)ethyl)-5-(4-(trifluoromethyl)phenyl)-2-naphthamide
CID 146909371

Frequently Asked Questions

What is the IUPAC name of ((2R,4S)-2-Benzyl-4-((quinolin-4-ylmethyl)amino)piperidin-1-yl)(3,5-dimethylphenyl)methanone?
The IUPAC name of ((2R,4S)-2-Benzyl-4-((quinolin-4-ylmethyl)amino)piperidin-1-yl)(3,5-dimethylphenyl)methanone (CID 9869033) is [(2R,4S)-2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone.
What is the SMILES notation for ((2R,4S)-2-Benzyl-4-((quinolin-4-ylmethyl)amino)piperidin-1-yl)(3,5-dimethylphenyl)methanone?
The canonical SMILES for ((2R,4S)-2-Benzyl-4-((quinolin-4-ylmethyl)amino)piperidin-1-yl)(3,5-dimethylphenyl)methanone is CC1=CC(=CC(=C1)C(=O)N2CC[C@@H](C[C@H]2CC3=CC=CC=C3)NCC4=CC=NC5=CC=CC=C45)C.
What is the InChIKey of ((2R,4S)-2-Benzyl-4-((quinolin-4-ylmethyl)amino)piperidin-1-yl)(3,5-dimethylphenyl)methanone?
The InChIKey is WQZUOBIIPDZRJP-WUFINQPMSA-N. The full InChI is InChI=1S/C31H33N3O/c1-22-16-23(2)18-26(17-22)31(35)34-15-13-27(20-28(34)19-24-8-4-3-5-9-24)33-21-25-12-14-32-30-11-7-6-10-29(25)30/h3-12,14,16-18,27-28,33H,13,15,19-21H2,1-2H3/t27-,28+/m0/s1.
What are the key properties of ((2R,4S)-2-Benzyl-4-((quinolin-4-ylmethyl)amino)piperidin-1-yl)(3,5-dimethylphenyl)methanone?
((2R,4S)-2-Benzyl-4-((quinolin-4-ylmethyl)amino)piperidin-1-yl)(3,5-dimethylphenyl)methanone has a molecular weight of 463.60 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ((2R,4S)-2-Benzyl-4-((quinolin-4-ylmethyl)amino)piperidin-1-yl)(3,5-dimethylphenyl)methanone is sourced from PubChem (CID 9869033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).