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

C30H37N7O3 — CID 156533146

IUPAC[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[8-[(1R)-1-methoxyethyl]-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)imidazo[1,2-a]pyridin-2-yl]methanone
SMILESCO[C@H](C)c1cc(N2Cc3cnn(C)c3C2)cn2cc(C(=O)N3CCC(Cc4ccccc4CN)[C@H](O)C3)nc12
InChIInChI=1S/C30H37N7O3/c1-19(40-3)25-11-24(36-14-23-13-32-34(2)27(23)17-36)15-37-16-26(33-29(25)37)30(39)35-9-8-21(28(38)18-35)10-20-6-4-5-7-22(20)12-31/h4-7,11,13,15-16,19,21,28,38H,8-10,12,14,17-18,31H2,1-3H3/t19-,21?,28-/m1/s1
InChIKeyKPPGPQUNKCIBQL-JYKMREQFSA-N
MW543.67 g/mol
LogP2.82
Rot. Bonds7

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

[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[8-[(1R)-1-methoxyethyl]-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)imidazo[1,2-a]pyridin-2-yl]methanone (PubChem CID 156533146) has the molecular formula C30H37N7O3 and a molecular weight of 543.67 g/mol. Its IUPAC name is [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[8-[(1R)-1-methoxyethyl]-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-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-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)imidazo[1,2-a]pyridin-2-yl]methanone
PubChem CID156533146
Molecular FormulaC30H37N7O3
Molecular Weight543.67 g/mol
Exact Mass543.30
IUPAC Name[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[8-[(1R)-1-methoxyethyl]-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)imidazo[1,2-a]pyridin-2-yl]methanone
SMILESCO[C@H](C)c1cc(N2Cc3cnn(C)c3C2)cn2cc(C(=O)N3CCC(Cc4ccccc4CN)[C@H](O)C3)nc12
InChIInChI=1S/C30H37N7O3/c1-19(40-3)25-11-24(36-14-23-13-32-34(2)27(23)17-36)15-37-16-26(33-29(25)37)30(39)35-9-8-21(28(38)18-35)10-20-6-4-5-7-22(20)12-31/h4-7,11,13,15-16,19,21,28,38H,8-10,12,14,17-18,31H2,1-3H3/t19-,21?,28-/m1/s1
InChIKeyKPPGPQUNKCIBQL-JYKMREQFSA-N
XLogP2.82
TPSA114.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[8-[(1R)-1-methoxyethyl]-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)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]-[8-[(1R)-1-methoxyethyl]-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-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-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)imidazo[1,2-a]pyridin-2-yl]methanone (CID 156533146) is [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[8-[(1R)-1-methoxyethyl]-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-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-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-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-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)imidazo[1,2-a]pyridin-2-yl]methanone is CO[C@H](C)c1cc(N2Cc3cnn(C)c3C2)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-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)imidazo[1,2-a]pyridin-2-yl]methanone?
The InChIKey is KPPGPQUNKCIBQL-JYKMREQFSA-N. The full InChI is InChI=1S/C30H37N7O3/c1-19(40-3)25-11-24(36-14-23-13-32-34(2)27(23)17-36)15-37-16-26(33-29(25)37)30(39)35-9-8-21(28(38)18-35)10-20-6-4-5-7-22(20)12-31/h4-7,11,13,15-16,19,21,28,38H,8-10,12,14,17-18,31H2,1-3H3/t19-,21?,28-/m1/s1.
What are the key properties of [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[8-[(1R)-1-methoxyethyl]-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)imidazo[1,2-a]pyridin-2-yl]methanone?
[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[8-[(1R)-1-methoxyethyl]-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)imidazo[1,2-a]pyridin-2-yl]methanone has a molecular weight of 543.67 g/mol, XLogP of 2.82, 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]-[8-[(1R)-1-methoxyethyl]-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)imidazo[1,2-a]pyridin-2-yl]methanone is sourced from PubChem (CID 156533146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).