[(2R,4S)-2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3-methoxyphenyl)methanone

C30H31N3O2 — CID 57042465

IUPAC[(2R,4S)-2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CC[C@H](NCc3ccnc4ccccc34)C[C@H]2Cc2ccccc2)c1
InChIInChI=1S/C30H31N3O2/c1-35-27-11-7-10-23(19-27)30(34)33-17-15-25(20-26(33)18-22-8-3-2-4-9-22)32-21-24-14-16-31-29-13-6-5-12-28(24)29/h2-14,16,19,25-26,32H,15,17-18,20-21H2,1H3/t25-,26+/m0/s1
InChIKeyJPXVHUSUJOPPRO-IZZNHLLZSA-N
MW465.60 g/mol
LogP5.25
Rot. Bonds7

About [(2R,4S)-2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3-methoxyphenyl)methanone

[(2R,4S)-2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 57042465) has the molecular formula C30H31N3O2 and a molecular weight of 465.60 g/mol. Its IUPAC name is [(2R,4S)-2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(2R,4S)-2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3-methoxyphenyl)methanone
PubChem CID57042465
Molecular FormulaC30H31N3O2
Molecular Weight465.60 g/mol
Exact Mass465.24
IUPAC Name[(2R,4S)-2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CC[C@H](NCc3ccnc4ccccc34)C[C@H]2Cc2ccccc2)c1
InChIInChI=1S/C30H31N3O2/c1-35-27-11-7-10-23(19-27)30(34)33-17-15-25(20-26(33)18-22-8-3-2-4-9-22)32-21-24-14-16-31-29-13-6-5-12-28(24)29/h2-14,16,19,25-26,32H,15,17-18,20-21H2,1H3/t25-,26+/m0/s1
InChIKeyJPXVHUSUJOPPRO-IZZNHLLZSA-N
XLogP5.25
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R,4S)-2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3-methoxyphenyl)methanone with MolForge

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Related Compounds

(3,5-dimethylphenyl)-[2-[(3-methoxyphenyl)methyl]-4-(quinolin-4-ylmethylamino)piperidin-1-yl]methanone
CID 54132236
[2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3-chlorophenyl)methanone
CID 54095606
1-[2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-2-phenylethanone
CID 54116273
[(2S,4S)-2-benzyl-4-[(4-methoxynaphthalen-1-yl)methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57065829
[(2S,4S)-2-benzyl-4-[(2,5-dimethoxyphenyl)methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57002073
2-benzyl-1-(2,2-diphenylethyl)-N-(quinolin-4-ylmethyl)piperidin-4-amine
CID 54188664
[(2S,4S)-2-benzyl-4-[2-(4-chlorophenyl)ethylamino]piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 57053086
[(2R,4S)-2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 57158624
2-benzyl-1-[(2,3-dichlorophenyl)methyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine
CID 67732236
(2R,4S)-2-benzyl-1-[(2,4-dichlorophenyl)methyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine
CID 57094336
N-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-phenylacetamide
CID 108551244
1-[3-[[[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]amino]methyl]indol-1-yl]ethanone
CID 56989146

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [(2R,4S)-2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3-methoxyphenyl)methanone (CID 57042465) is [(2R,4S)-2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [(2R,4S)-2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [(2R,4S)-2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CC[C@H](NCc3ccnc4ccccc34)C[C@H]2Cc2ccccc2)c1.
What is the InChIKey of [(2R,4S)-2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3-methoxyphenyl)methanone?
The InChIKey is JPXVHUSUJOPPRO-IZZNHLLZSA-N. The full InChI is InChI=1S/C30H31N3O2/c1-35-27-11-7-10-23(19-27)30(34)33-17-15-25(20-26(33)18-22-8-3-2-4-9-22)32-21-24-14-16-31-29-13-6-5-12-28(24)29/h2-14,16,19,25-26,32H,15,17-18,20-21H2,1H3/t25-,26+/m0/s1.
What are the key properties of [(2R,4S)-2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3-methoxyphenyl)methanone?
[(2R,4S)-2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3-methoxyphenyl)methanone has a molecular weight of 465.60 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 57042465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).