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

C30H38N6O3 — CID 156793227

IUPAC[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[8-[(1R)-1-methoxyethyl]-6-(2-propan-2-ylpyrazol-3-yl)imidazo[1,2-a]pyridin-2-yl]methanone
SMILESCO[C@H](C)c1cc(-c2ccnn2C(C)C)cn2cc(C(=O)N3CCC(Cc4ccccc4CN)[C@H](O)C3)nc12
InChIInChI=1S/C30H38N6O3/c1-19(2)36-27(9-11-32-36)24-14-25(20(3)39-4)29-33-26(17-35(29)16-24)30(38)34-12-10-22(28(37)18-34)13-21-7-5-6-8-23(21)15-31/h5-9,11,14,16-17,19-20,22,28,37H,10,12-13,15,18,31H2,1-4H3/t20-,22?,28-/m1/s1
InChIKeyWMURQMUAZJNILH-KJHRRVCSSA-N
MW530.67 g/mol
LogP4.01
Rot. Bonds8

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

[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[8-[(1R)-1-methoxyethyl]-6-(2-propan-2-ylpyrazol-3-yl)imidazo[1,2-a]pyridin-2-yl]methanone (PubChem CID 156793227) has the molecular formula C30H38N6O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[8-[(1R)-1-methoxyethyl]-6-(2-propan-2-ylpyrazol-3-yl)imidazo[1,2-a]pyridin-2-yl]methanone.

Molecular Properties

Compound Name[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[8-[(1R)-1-methoxyethyl]-6-(2-propan-2-ylpyrazol-3-yl)imidazo[1,2-a]pyridin-2-yl]methanone
PubChem CID156793227
Molecular FormulaC30H38N6O3
Molecular Weight530.67 g/mol
Exact Mass530.30
IUPAC Name[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[8-[(1R)-1-methoxyethyl]-6-(2-propan-2-ylpyrazol-3-yl)imidazo[1,2-a]pyridin-2-yl]methanone
SMILESCO[C@H](C)c1cc(-c2ccnn2C(C)C)cn2cc(C(=O)N3CCC(Cc4ccccc4CN)[C@H](O)C3)nc12
InChIInChI=1S/C30H38N6O3/c1-19(2)36-27(9-11-32-36)24-14-25(20(3)39-4)29-33-26(17-35(29)16-24)30(38)34-12-10-22(28(37)18-34)13-21-7-5-6-8-23(21)15-31/h5-9,11,14,16-17,19-20,22,28,37H,10,12-13,15,18,31H2,1-4H3/t20-,22?,28-/m1/s1
InChIKeyWMURQMUAZJNILH-KJHRRVCSSA-N
XLogP4.01
TPSA110.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 54.01
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]-[8-[(1R)-1-methoxyethyl]-6-(2-propan-2-ylpyrazol-3-yl)imidazo[1,2-a]pyridin-2-yl]methanone?
The IUPAC name of [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[8-[(1R)-1-methoxyethyl]-6-(2-propan-2-ylpyrazol-3-yl)imidazo[1,2-a]pyridin-2-yl]methanone (CID 156793227) is [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[8-[(1R)-1-methoxyethyl]-6-(2-propan-2-ylpyrazol-3-yl)imidazo[1,2-a]pyridin-2-yl]methanone.
What is the SMILES notation for [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[8-[(1R)-1-methoxyethyl]-6-(2-propan-2-ylpyrazol-3-yl)imidazo[1,2-a]pyridin-2-yl]methanone?
The canonical SMILES for [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[8-[(1R)-1-methoxyethyl]-6-(2-propan-2-ylpyrazol-3-yl)imidazo[1,2-a]pyridin-2-yl]methanone is CO[C@H](C)c1cc(-c2ccnn2C(C)C)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]-[8-[(1R)-1-methoxyethyl]-6-(2-propan-2-ylpyrazol-3-yl)imidazo[1,2-a]pyridin-2-yl]methanone?
The InChIKey is WMURQMUAZJNILH-KJHRRVCSSA-N. The full InChI is InChI=1S/C30H38N6O3/c1-19(2)36-27(9-11-32-36)24-14-25(20(3)39-4)29-33-26(17-35(29)16-24)30(38)34-12-10-22(28(37)18-34)13-21-7-5-6-8-23(21)15-31/h5-9,11,14,16-17,19-20,22,28,37H,10,12-13,15,18,31H2,1-4H3/t20-,22?,28-/m1/s1.
What are the key properties of [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[8-[(1R)-1-methoxyethyl]-6-(2-propan-2-ylpyrazol-3-yl)imidazo[1,2-a]pyridin-2-yl]methanone?
[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[8-[(1R)-1-methoxyethyl]-6-(2-propan-2-ylpyrazol-3-yl)imidazo[1,2-a]pyridin-2-yl]methanone has a molecular weight of 530.67 g/mol, XLogP of 4.01, 8 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]-[8-[(1R)-1-methoxyethyl]-6-(2-propan-2-ylpyrazol-3-yl)imidazo[1,2-a]pyridin-2-yl]methanone is sourced from PubChem (CID 156793227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).