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

C29H34N6O4 — CID 156533310

IUPAC[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[8-[(1R)-1-methoxyethyl]-6-(2-methoxypyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl]methanone
SMILESCOc1nccc(-c2cc([C@@H](C)OC)c3nc(C(=O)N4CCC(Cc5ccccc5CN)[C@H](O)C4)cn3c2)n1
InChIInChI=1S/C29H34N6O4/c1-18(38-2)23-13-22(24-8-10-31-29(33-24)39-3)15-35-16-25(32-27(23)35)28(37)34-11-9-20(26(36)17-34)12-19-6-4-5-7-21(19)14-30/h4-8,10,13,15-16,18,20,26,36H,9,11-12,14,17,30H2,1-3H3/t18-,20?,26-/m1/s1
InChIKeyGVSNSWJEPZYYSL-MKBNCEHSSA-N
MW530.63 g/mol
LogP3.03
Rot. Bonds8

About [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[8-[(1R)-1-methoxyethyl]-6-(2-methoxypyrimidin-4-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-methoxypyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl]methanone (PubChem CID 156533310) has the molecular formula C29H34N6O4 and a molecular weight of 530.63 g/mol. Its IUPAC name is [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[8-[(1R)-1-methoxyethyl]-6-(2-methoxypyrimidin-4-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-methoxypyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl]methanone
PubChem CID156533310
Molecular FormulaC29H34N6O4
Molecular Weight530.63 g/mol
Exact Mass530.26
IUPAC Name[(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[8-[(1R)-1-methoxyethyl]-6-(2-methoxypyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl]methanone
SMILESCOc1nccc(-c2cc([C@@H](C)OC)c3nc(C(=O)N4CCC(Cc5ccccc5CN)[C@H](O)C4)cn3c2)n1
InChIInChI=1S/C29H34N6O4/c1-18(38-2)23-13-22(24-8-10-31-29(33-24)39-3)15-35-16-25(32-27(23)35)28(37)34-11-9-20(26(36)17-34)12-19-6-4-5-7-21(19)14-30/h4-8,10,13,15-16,18,20,26,36H,9,11-12,14,17,30H2,1-3H3/t18-,20?,26-/m1/s1
InChIKeyGVSNSWJEPZYYSL-MKBNCEHSSA-N
XLogP3.03
TPSA128.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 53.03
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]-[8-[(1R)-1-methoxyethyl]-6-(2-methoxypyrimidin-4-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-methoxypyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl]methanone (CID 156533310) is [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[8-[(1R)-1-methoxyethyl]-6-(2-methoxypyrimidin-4-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-methoxypyrimidin-4-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-methoxypyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl]methanone is COc1nccc(-c2cc([C@@H](C)OC)c3nc(C(=O)N4CCC(Cc5ccccc5CN)[C@H](O)C4)cn3c2)n1.
What is the InChIKey of [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[8-[(1R)-1-methoxyethyl]-6-(2-methoxypyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl]methanone?
The InChIKey is GVSNSWJEPZYYSL-MKBNCEHSSA-N. The full InChI is InChI=1S/C29H34N6O4/c1-18(38-2)23-13-22(24-8-10-31-29(33-24)39-3)15-35-16-25(32-27(23)35)28(37)34-11-9-20(26(36)17-34)12-19-6-4-5-7-21(19)14-30/h4-8,10,13,15-16,18,20,26,36H,9,11-12,14,17,30H2,1-3H3/t18-,20?,26-/m1/s1.
What are the key properties of [(3S)-4-[[2-(aminomethyl)phenyl]methyl]-3-hydroxypiperidin-1-yl]-[8-[(1R)-1-methoxyethyl]-6-(2-methoxypyrimidin-4-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-methoxypyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl]methanone has a molecular weight of 530.63 g/mol, XLogP of 3.03, 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]-[8-[(1R)-1-methoxyethyl]-6-(2-methoxypyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl]methanone is sourced from PubChem (CID 156533310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).