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

C29H35N7O3 — CID 156793359

IUPAC[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[6-(2,3-dihydroimidazo[1,2-b]pyrazol-1-yl)-8-[(1R)-1-methoxyethyl]imidazo[1,2-a]pyridin-2-yl]methanone
SMILESCO[C@H](C)c1cc(N2CCn3nccc32)cn2cc(C(=O)N3CCC(Cc4ccccc4CN)[C@H](O)C3)nc12
InChIInChI=1S/C29H35N7O3/c1-19(39-2)24-14-23(35-11-12-36-27(35)7-9-31-36)16-34-17-25(32-28(24)34)29(38)33-10-8-21(26(37)18-33)13-20-5-3-4-6-22(20)15-30/h3-7,9,14,16-17,19,21,26,37H,8,10-13,15,18,30H2,1-2H3/t19-,21?,26-/m1/s1
InChIKeyOOMVTCQNMPZCSN-TUKXDAAISA-N
MW529.65 g/mol
LogP2.91
Rot. Bonds7

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

[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[6-(2,3-dihydroimidazo[1,2-b]pyrazol-1-yl)-8-[(1R)-1-methoxyethyl]imidazo[1,2-a]pyridin-2-yl]methanone (PubChem CID 156793359) has the molecular formula C29H35N7O3 and a molecular weight of 529.65 g/mol. Its IUPAC name is [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[6-(2,3-dihydroimidazo[1,2-b]pyrazol-1-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-(2,3-dihydroimidazo[1,2-b]pyrazol-1-yl)-8-[(1R)-1-methoxyethyl]imidazo[1,2-a]pyridin-2-yl]methanone
PubChem CID156793359
Molecular FormulaC29H35N7O3
Molecular Weight529.65 g/mol
Exact Mass529.28
IUPAC Name[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[6-(2,3-dihydroimidazo[1,2-b]pyrazol-1-yl)-8-[(1R)-1-methoxyethyl]imidazo[1,2-a]pyridin-2-yl]methanone
SMILESCO[C@H](C)c1cc(N2CCn3nccc32)cn2cc(C(=O)N3CCC(Cc4ccccc4CN)[C@H](O)C3)nc12
InChIInChI=1S/C29H35N7O3/c1-19(39-2)24-14-23(35-11-12-36-27(35)7-9-31-36)16-34-17-25(32-28(24)34)29(38)33-10-8-21(26(37)18-33)13-20-5-3-4-6-22(20)15-30/h3-7,9,14,16-17,19,21,26,37H,8,10-13,15,18,30H2,1-2H3/t19-,21?,26-/m1/s1
InChIKeyOOMVTCQNMPZCSN-TUKXDAAISA-N
XLogP2.91
TPSA114.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.65
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[6-(2,3-dihydroimidazo[1,2-b]pyrazol-1-yl)-8-[(1R)-1-methoxyethyl]imidazo[1,2-a]pyridin-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[6-(2,3-dihydroimidazo[1,2-b]pyrazol-1-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-(2,3-dihydroimidazo[1,2-b]pyrazol-1-yl)-8-[(1R)-1-methoxyethyl]imidazo[1,2-a]pyridin-2-yl]methanone (CID 156793359) is [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[6-(2,3-dihydroimidazo[1,2-b]pyrazol-1-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-(2,3-dihydroimidazo[1,2-b]pyrazol-1-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-(2,3-dihydroimidazo[1,2-b]pyrazol-1-yl)-8-[(1R)-1-methoxyethyl]imidazo[1,2-a]pyridin-2-yl]methanone is CO[C@H](C)c1cc(N2CCn3nccc32)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-(2,3-dihydroimidazo[1,2-b]pyrazol-1-yl)-8-[(1R)-1-methoxyethyl]imidazo[1,2-a]pyridin-2-yl]methanone?
The InChIKey is OOMVTCQNMPZCSN-TUKXDAAISA-N. The full InChI is InChI=1S/C29H35N7O3/c1-19(39-2)24-14-23(35-11-12-36-27(35)7-9-31-36)16-34-17-25(32-28(24)34)29(38)33-10-8-21(26(37)18-33)13-20-5-3-4-6-22(20)15-30/h3-7,9,14,16-17,19,21,26,37H,8,10-13,15,18,30H2,1-2H3/t19-,21?,26-/m1/s1.
What are the key properties of [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[6-(2,3-dihydroimidazo[1,2-b]pyrazol-1-yl)-8-[(1R)-1-methoxyethyl]imidazo[1,2-a]pyridin-2-yl]methanone?
[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[6-(2,3-dihydroimidazo[1,2-b]pyrazol-1-yl)-8-[(1R)-1-methoxyethyl]imidazo[1,2-a]pyridin-2-yl]methanone has a molecular weight of 529.65 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[6-(2,3-dihydroimidazo[1,2-b]pyrazol-1-yl)-8-[(1R)-1-methoxyethyl]imidazo[1,2-a]pyridin-2-yl]methanone is sourced from PubChem (CID 156793359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).