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

C31H39N7O3 — CID 156793486

IUPAC[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[6-(3-imidazol-1-ylpyrrolidin-1-yl)-8-[(1R)-1-methoxyethyl]imidazo[1,2-a]pyridin-2-yl]methanone
SMILESCO[C@H](C)c1cc(N2CCC(n3ccnc3)C2)cn2cc(C(=O)N3CCC(Cc4ccccc4CN)[C@H](O)C3)nc12
InChIInChI=1S/C31H39N7O3/c1-21(41-2)27-14-26(35-11-8-25(16-35)37-12-9-33-20-37)17-38-18-28(34-30(27)38)31(40)36-10-7-23(29(39)19-36)13-22-5-3-4-6-24(22)15-32/h3-6,9,12,14,17-18,20-21,23,25,29,39H,7-8,10-11,13,15-16,19,32H2,1-2H3/t21-,23?,25?,29-/m1/s1
InChIKeyDTKAZKOJQHXVMS-OKRHPWBFSA-N
MW557.70 g/mol
LogP3.21
Rot. Bonds8

About [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[6-(3-imidazol-1-ylpyrrolidin-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-(3-imidazol-1-ylpyrrolidin-1-yl)-8-[(1R)-1-methoxyethyl]imidazo[1,2-a]pyridin-2-yl]methanone (PubChem CID 156793486) has the molecular formula C31H39N7O3 and a molecular weight of 557.70 g/mol. Its IUPAC name is [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[6-(3-imidazol-1-ylpyrrolidin-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-(3-imidazol-1-ylpyrrolidin-1-yl)-8-[(1R)-1-methoxyethyl]imidazo[1,2-a]pyridin-2-yl]methanone
PubChem CID156793486
Molecular FormulaC31H39N7O3
Molecular Weight557.70 g/mol
Exact Mass557.31
IUPAC Name[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[6-(3-imidazol-1-ylpyrrolidin-1-yl)-8-[(1R)-1-methoxyethyl]imidazo[1,2-a]pyridin-2-yl]methanone
SMILESCO[C@H](C)c1cc(N2CCC(n3ccnc3)C2)cn2cc(C(=O)N3CCC(Cc4ccccc4CN)[C@H](O)C3)nc12
InChIInChI=1S/C31H39N7O3/c1-21(41-2)27-14-26(35-11-8-25(16-35)37-12-9-33-20-37)17-38-18-28(34-30(27)38)31(40)36-10-7-23(29(39)19-36)13-22-5-3-4-6-24(22)15-32/h3-6,9,12,14,17-18,20-21,23,25,29,39H,7-8,10-11,13,15-16,19,32H2,1-2H3/t21-,23?,25?,29-/m1/s1
InChIKeyDTKAZKOJQHXVMS-OKRHPWBFSA-N
XLogP3.21
TPSA114.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.70
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[6-(3-imidazol-1-ylpyrrolidin-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-(3-imidazol-1-ylpyrrolidin-1-yl)-8-[(1R)-1-methoxyethyl]imidazo[1,2-a]pyridin-2-yl]methanone (CID 156793486) is [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[6-(3-imidazol-1-ylpyrrolidin-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-(3-imidazol-1-ylpyrrolidin-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-(3-imidazol-1-ylpyrrolidin-1-yl)-8-[(1R)-1-methoxyethyl]imidazo[1,2-a]pyridin-2-yl]methanone is CO[C@H](C)c1cc(N2CCC(n3ccnc3)C2)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-(3-imidazol-1-ylpyrrolidin-1-yl)-8-[(1R)-1-methoxyethyl]imidazo[1,2-a]pyridin-2-yl]methanone?
The InChIKey is DTKAZKOJQHXVMS-OKRHPWBFSA-N. The full InChI is InChI=1S/C31H39N7O3/c1-21(41-2)27-14-26(35-11-8-25(16-35)37-12-9-33-20-37)17-38-18-28(34-30(27)38)31(40)36-10-7-23(29(39)19-36)13-22-5-3-4-6-24(22)15-32/h3-6,9,12,14,17-18,20-21,23,25,29,39H,7-8,10-11,13,15-16,19,32H2,1-2H3/t21-,23?,25?,29-/m1/s1.
What are the key properties of [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[6-(3-imidazol-1-ylpyrrolidin-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-(3-imidazol-1-ylpyrrolidin-1-yl)-8-[(1R)-1-methoxyethyl]imidazo[1,2-a]pyridin-2-yl]methanone has a molecular weight of 557.70 g/mol, XLogP of 3.21, 8 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-(3-imidazol-1-ylpyrrolidin-1-yl)-8-[(1R)-1-methoxyethyl]imidazo[1,2-a]pyridin-2-yl]methanone is sourced from PubChem (CID 156793486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).