[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[6-(1,5-dimethylpyrazol-4-yl)-8-[(1R)-1-methoxyethyl]imidazo[1,2-a]pyridin-2-yl]methanone

C29H36N6O3 — CID 156532905

IUPAC[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[6-(1,5-dimethylpyrazol-4-yl)-8-[(1R)-1-methoxyethyl]imidazo[1,2-a]pyridin-2-yl]methanone
SMILESCO[C@H](C)c1cc(-c2cnn(C)c2C)cn2cc(C(=O)N3CCC(Cc4ccccc4CN)[C@H](O)C3)nc12
InChIInChI=1S/C29H36N6O3/c1-18-25(14-31-33(18)3)23-12-24(19(2)38-4)28-32-26(16-35(28)15-23)29(37)34-10-9-21(27(36)17-34)11-20-7-5-6-8-22(20)13-30/h5-8,12,14-16,19,21,27,36H,9-11,13,17,30H2,1-4H3/t19-,21?,27-/m1/s1
InChIKeyVLUJHLHYMQOORJ-IKHXMFJBSA-N
MW516.65 g/mol
LogP3.28
Rot. Bonds7

About [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[6-(1,5-dimethylpyrazol-4-yl)-8-[(1R)-1-methoxyethyl]imidazo[1,2-a]pyridin-2-yl]methanone

[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[6-(1,5-dimethylpyrazol-4-yl)-8-[(1R)-1-methoxyethyl]imidazo[1,2-a]pyridin-2-yl]methanone (PubChem CID 156532905) has the molecular formula C29H36N6O3 and a molecular weight of 516.65 g/mol. Its IUPAC name is [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[6-(1,5-dimethylpyrazol-4-yl)-8-[(1R)-1-methoxyethyl]imidazo[1,2-a]pyridin-2-yl]methanone.

Molecular Properties

Compound Name[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[6-(1,5-dimethylpyrazol-4-yl)-8-[(1R)-1-methoxyethyl]imidazo[1,2-a]pyridin-2-yl]methanone
PubChem CID156532905
Molecular FormulaC29H36N6O3
Molecular Weight516.65 g/mol
Exact Mass516.28
IUPAC Name[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[6-(1,5-dimethylpyrazol-4-yl)-8-[(1R)-1-methoxyethyl]imidazo[1,2-a]pyridin-2-yl]methanone
SMILESCO[C@H](C)c1cc(-c2cnn(C)c2C)cn2cc(C(=O)N3CCC(Cc4ccccc4CN)[C@H](O)C3)nc12
InChIInChI=1S/C29H36N6O3/c1-18-25(14-31-33(18)3)23-12-24(19(2)38-4)28-32-26(16-35(28)15-23)29(37)34-10-9-21(27(36)17-34)11-20-7-5-6-8-22(20)13-30/h5-8,12,14-16,19,21,27,36H,9-11,13,17,30H2,1-4H3/t19-,21?,27-/m1/s1
InChIKeyVLUJHLHYMQOORJ-IKHXMFJBSA-N
XLogP3.28
TPSA110.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[6-(1,5-dimethylpyrazol-4-yl)-8-[(1R)-1-methoxyethyl]imidazo[1,2-a]pyridin-2-yl]methanone?
The IUPAC name of [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[6-(1,5-dimethylpyrazol-4-yl)-8-[(1R)-1-methoxyethyl]imidazo[1,2-a]pyridin-2-yl]methanone (CID 156532905) is [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[6-(1,5-dimethylpyrazol-4-yl)-8-[(1R)-1-methoxyethyl]imidazo[1,2-a]pyridin-2-yl]methanone.
What is the SMILES notation for [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[6-(1,5-dimethylpyrazol-4-yl)-8-[(1R)-1-methoxyethyl]imidazo[1,2-a]pyridin-2-yl]methanone?
The canonical SMILES for [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[6-(1,5-dimethylpyrazol-4-yl)-8-[(1R)-1-methoxyethyl]imidazo[1,2-a]pyridin-2-yl]methanone is CO[C@H](C)c1cc(-c2cnn(C)c2C)cn2cc(C(=O)N3CCC(Cc4ccccc4CN)[C@H](O)C3)nc12.
What is the InChIKey of [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[6-(1,5-dimethylpyrazol-4-yl)-8-[(1R)-1-methoxyethyl]imidazo[1,2-a]pyridin-2-yl]methanone?
The InChIKey is VLUJHLHYMQOORJ-IKHXMFJBSA-N. The full InChI is InChI=1S/C29H36N6O3/c1-18-25(14-31-33(18)3)23-12-24(19(2)38-4)28-32-26(16-35(28)15-23)29(37)34-10-9-21(27(36)17-34)11-20-7-5-6-8-22(20)13-30/h5-8,12,14-16,19,21,27,36H,9-11,13,17,30H2,1-4H3/t19-,21?,27-/m1/s1.
What are the key properties of [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[6-(1,5-dimethylpyrazol-4-yl)-8-[(1R)-1-methoxyethyl]imidazo[1,2-a]pyridin-2-yl]methanone?
[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[6-(1,5-dimethylpyrazol-4-yl)-8-[(1R)-1-methoxyethyl]imidazo[1,2-a]pyridin-2-yl]methanone has a molecular weight of 516.65 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[6-(1,5-dimethylpyrazol-4-yl)-8-[(1R)-1-methoxyethyl]imidazo[1,2-a]pyridin-2-yl]methanone is sourced from PubChem (CID 156532905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).