[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]-[(3S)-3-(quinolin-8-ylmethyl)piperidin-1-yl]methanone

C29H30N4O — CID 129458362

IUPAC[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]-[(3S)-3-(quinolin-8-ylmethyl)piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC[C@@H](Cc3cccc4cccnc34)C2)cc1NCc1ccccn1
InChIInChI=1S/C29H30N4O/c1-21-12-13-25(18-27(21)32-19-26-11-2-3-14-30-26)29(34)33-16-6-7-22(20-33)17-24-9-4-8-23-10-5-15-31-28(23)24/h2-5,8-15,18,22,32H,6-7,16-17,19-20H2,1H3/t22-/m0/s1
InChIKeySXGAGBYUQCMSHK-QFIPXVFZSA-N
MW450.59 g/mol
LogP5.65
Rot. Bonds6

About [4-methyl-3-(pyridin-2-ylmethylamino)phenyl]-[(3S)-3-(quinolin-8-ylmethyl)piperidin-1-yl]methanone

[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]-[(3S)-3-(quinolin-8-ylmethyl)piperidin-1-yl]methanone (PubChem CID 129458362) has the molecular formula C29H30N4O and a molecular weight of 450.59 g/mol. Its IUPAC name is [4-methyl-3-(pyridin-2-ylmethylamino)phenyl]-[(3S)-3-(quinolin-8-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]-[(3S)-3-(quinolin-8-ylmethyl)piperidin-1-yl]methanone
PubChem CID129458362
Molecular FormulaC29H30N4O
Molecular Weight450.59 g/mol
Exact Mass450.24
IUPAC Name[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]-[(3S)-3-(quinolin-8-ylmethyl)piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC[C@@H](Cc3cccc4cccnc34)C2)cc1NCc1ccccn1
InChIInChI=1S/C29H30N4O/c1-21-12-13-25(18-27(21)32-19-26-11-2-3-14-30-26)29(34)33-16-6-7-22(20-33)17-24-9-4-8-23-10-5-15-31-28(23)24/h2-5,8-15,18,22,32H,6-7,16-17,19-20H2,1H3/t22-/m0/s1
InChIKeySXGAGBYUQCMSHK-QFIPXVFZSA-N
XLogP5.65
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-methyl-3-(pyridin-2-ylmethylamino)phenyl]-[(3S)-3-(quinolin-8-ylmethyl)piperidin-1-yl]methanone with MolForge

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Related Compounds

pyridazin-4-yl-[(3R)-3-(quinolin-8-ylmethyl)piperidin-1-yl]methanone
CID 124963944
[(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]methanone
CID 129454120
[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110151404
(2-methoxy-3-pyridinyl)-[(3S)-3-(quinolin-8-ylmethyl)piperidin-1-yl]methanone
CID 125000469
(1-methylpyrazol-3-yl)-[(3R)-3-(quinolin-8-ylmethyl)piperidin-1-yl]methanone
CID 124972215
1-[(2R)-2-(4-methoxyphenyl)-4-[4-methyl-3-(pyridin-2-ylmethylamino)benzoyl]piperazin-1-yl]ethanone
CID 129459608
pyridin-3-yl-[(3R)-3-(quinolin-8-ylmethyl)pyrrolidin-1-yl]methanone
CID 95828404
(3-methoxyphenyl)-[(3R)-3-(pyridin-2-ylmethyl)piperidin-1-yl]methanone
CID 124968475
[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[3-(pyridin-2-ylmethyl)azetidin-1-yl]methanone
CID 149020836
1-[2-[3-[3-(quinolin-8-ylmethyl)piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
CID 132773007
1-methyl-N-[2-[(3S)-3-(quinolin-8-ylmethyl)piperidine-1-carbonyl]phenyl]pyrazole-3-carboxamide
CID 129460009
[(4R)-4-(imidazo[1,2-a]pyridin-8-ylmethyl)azepan-1-yl]-[4-methyl-3-(pyridin-4-ylmethylamino)phenyl]methanone
CID 124949141

Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-(pyridin-2-ylmethylamino)phenyl]-[(3S)-3-(quinolin-8-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of [4-methyl-3-(pyridin-2-ylmethylamino)phenyl]-[(3S)-3-(quinolin-8-ylmethyl)piperidin-1-yl]methanone (CID 129458362) is [4-methyl-3-(pyridin-2-ylmethylamino)phenyl]-[(3S)-3-(quinolin-8-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-methyl-3-(pyridin-2-ylmethylamino)phenyl]-[(3S)-3-(quinolin-8-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for [4-methyl-3-(pyridin-2-ylmethylamino)phenyl]-[(3S)-3-(quinolin-8-ylmethyl)piperidin-1-yl]methanone is Cc1ccc(C(=O)N2CCC[C@@H](Cc3cccc4cccnc34)C2)cc1NCc1ccccn1.
What is the InChIKey of [4-methyl-3-(pyridin-2-ylmethylamino)phenyl]-[(3S)-3-(quinolin-8-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is SXGAGBYUQCMSHK-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H30N4O/c1-21-12-13-25(18-27(21)32-19-26-11-2-3-14-30-26)29(34)33-16-6-7-22(20-33)17-24-9-4-8-23-10-5-15-31-28(23)24/h2-5,8-15,18,22,32H,6-7,16-17,19-20H2,1H3/t22-/m0/s1.
What are the key properties of [4-methyl-3-(pyridin-2-ylmethylamino)phenyl]-[(3S)-3-(quinolin-8-ylmethyl)piperidin-1-yl]methanone?
[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]-[(3S)-3-(quinolin-8-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 450.59 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3-(pyridin-2-ylmethylamino)phenyl]-[(3S)-3-(quinolin-8-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 129458362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).