(4S)-1-[3-amino-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;(4S)-1-[3-amino-4-(methoxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;(4S)-1-[3-(azetidin-1-yl)-4-methyl-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-hydroxy-5-methyl-4-(4-methylphenyl)hexan-2-one;(4S)-1-[3-(ethylamino)-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;N-[6-[(4S)-4-(4-fluorophenyl)-5-methoxy-2-oxopentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]acetamide;(4S)-5-hydroxy-1-[4-(hydroxymethyl)-3-morpholin-4-yl-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-methyl-4-phenylhexan-2-one

C131H153FN18O15 — CID 159393055

About (4S)-1-[3-amino-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;(4S)-1-[3-amino-4-(methoxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;(4S)-1-[3-(azetidin-1-yl)-4-methyl-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-hydroxy-5-methyl-4-(4-methylphenyl)hexan-2-one;(4S)-1-[3-(ethylamino)-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;N-[6-[(4S)-4-(4-fluorophenyl)-5-methoxy-2-oxopentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]acetamide;(4S)-5-hydroxy-1-[4-(hydroxymethyl)-3-morpholin-4-yl-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-methyl-4-phenylhexan-2-one

(4S)-1-[3-amino-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;(4S)-1-[3-amino-4-(methoxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;(4S)-1-[3-(azetidin-1-yl)-4-methyl-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-hydroxy-5-methyl-4-(4-methylphenyl)hexan-2-one;(4S)-1-[3-(ethylamino)-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;N-[6-[(4S)-4-(4-fluorophenyl)-5-methoxy-2-oxopentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]acetamide;(4S)-5-hydroxy-1-[4-(hydroxymethyl)-3-morpholin-4-yl-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-methyl-4-phenylhexan-2-one (PubChem CID 159393055) has the molecular formula C131H153FN18O15 and a molecular weight of 2238.77 g/mol. Its IUPAC name is (4S)-1-[3-amino-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;(4S)-1-[3-amino-4-(methoxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;(4S)-1-[3-(azetidin-1-yl)-4-methyl-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-hydroxy-5-methyl-4-(4-methylphenyl)hexan-2-one;(4S)-1-[3-(ethylamino)-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;N-[6-[(4S)-4-(4-fluorophenyl)-5-methoxy-2-oxopentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]acetamide;(4S)-5-hydroxy-1-[4-(hydroxymethyl)-3-morpholin-4-yl-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-methyl-4-phenylhexan-2-one.

Molecular Properties

• Compound Name: (4S)-1-[3-amino-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;(4S)-1-[3-amino-4-(methoxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;(4S)-1-[3-(azetidin-1-yl)-4-methyl-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-hydroxy-5-methyl-4-(4-methylphenyl)hexan-2-one;(4S)-1-[3-(ethylamino)-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;N-[6-[(4S)-4-(4-fluorophenyl)-5-methoxy-2-oxopentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]acetamide;(4S)-5-hydroxy-1-[4-(hydroxymethyl)-3-morpholin-4-yl-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-methyl-4-phenylhexan-2-one
• PubChem CID: 159393055
• Molecular Formula: C131H153FN18O15
• Molecular Weight: 2238.77 g/mol
• Exact Mass: 2237.17
• IUPAC Name: (4S)-1-[3-amino-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;(4S)-1-[3-amino-4-(methoxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;(4S)-1-[3-(azetidin-1-yl)-4-methyl-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-hydroxy-5-methyl-4-(4-methylphenyl)hexan-2-one;(4S)-1-[3-(ethylamino)-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;N-[6-[(4S)-4-(4-fluorophenyl)-5-methoxy-2-oxopentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]acetamide;(4S)-5-hydroxy-1-[4-(hydroxymethyl)-3-morpholin-4-yl-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-methyl-4-phenylhexan-2-one
• SMILES: CC(C)(O)[C@@H](CC(=O)Cc1cc2c(c(CO)n1)C(N1CCOCC1)=NC2)c1ccccc1.CCNC1=NCc2cc(CC(=O)C[C@H](C)c3ccccc3)nc(CO)c21.COC[C@@H](CC(=O)Cc1cc2c(cn1)C(NC(C)=O)=NC2)c1ccc(F)cc1.COCc1nc(CC(=O)C[C@H](C)c2ccccc2)cc2c1C(N)=NC2.C[C@@H](CC(=O)Cc1cc2c(c(CO)n1)C(N)=NC2)c1ccccc1.Cc1ccc([C@H](CC(=O)Cc2cc3c(c(C)n2)C(N2CCC2)=NC3)C(C)(C)O)cc1
• InChI: InChI=1S/C25H31N3O4.C25H31N3O2.C21H22FN3O3.C21H25N3O2.C20H23N3O2.C19H21N3O2/c1-25(2,31)21(17-6-4-3-5-7-17)14-20(30)13-19-12-18-15-26-24(23(18)22(16-29)27-19)28-8-10-32-11-9-28;1-16-6-8-18(9-7-16)22(25(3,4)30)14-21(29)13-20-12-19-15-26-24(28-10-5-11-28)23(19)17(2)27-20;1-13(26)25-21-20-11-23-18(7-15(20)10-24-21)9-19(27)8-16(12-28-2)14-3-5-17(22)6-4-14;1-3-22-21-20-16(12-23-21)10-17(24-19(20)13-25)11-18(26)9-14(2)15-7-5-4-6-8-15;1-13(14-6-4-3-5-7-14)8-17(24)10-16-9-15-11-22-20(21)19(15)18(23-16)12-25-2;1-12(13-5-3-2-4-6-13)7-16(24)9-15-8-14-10-21-19(20)18(14)17(11-23)22-15/h3-7,12,21,29,31H,8-11,13-16H2,1-2H3;6-9,12,22,30H,5,10-11,13-15H2,1-4H3;3-7,11,16H,8-10,12H2,1-2H3,(H,24,25,26);4-8,10,14,25H,3,9,11-13H2,1-2H3,(H,22,23);3-7,9,13H,8,10-12H2,1-2H3,(H2,21,22);2-6,8,12,23H,7,9-11H2,1H3,(H2,20,21)/t21-;22-;16-;14-;13-;12-/m001000/s1
• InChIKey: LMJDQOFPAGZEAT-GWJCGSBQSA-N
• XLogP: 16.09
• TPSA: 482.41 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 32
• Rotatable Bonds: 40
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2238.77
LogP ≤ 5	16.09
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[3-amino-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;(4S)-1-[3-amino-4-(methoxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;(4S)-1-[3-(azetidin-1-yl)-4-methyl-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-hydroxy-5-methyl-4-(4-methylphenyl)hexan-2-one;(4S)-1-[3-(ethylamino)-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;N-[6-[(4S)-4-(4-fluorophenyl)-5-methoxy-2-oxopentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]acetamide;(4S)-5-hydroxy-1-[4-(hydroxymethyl)-3-morpholin-4-yl-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-methyl-4-phenylhexan-2-one?

The IUPAC name of (4S)-1-[3-amino-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;(4S)-1-[3-amino-4-(methoxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;(4S)-1-[3-(azetidin-1-yl)-4-methyl-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-hydroxy-5-methyl-4-(4-methylphenyl)hexan-2-one;(4S)-1-[3-(ethylamino)-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;N-[6-[(4S)-4-(4-fluorophenyl)-5-methoxy-2-oxopentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]acetamide;(4S)-5-hydroxy-1-[4-(hydroxymethyl)-3-morpholin-4-yl-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-methyl-4-phenylhexan-2-one (CID 159393055) is (4S)-1-[3-amino-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;(4S)-1-[3-amino-4-(methoxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;(4S)-1-[3-(azetidin-1-yl)-4-methyl-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-hydroxy-5-methyl-4-(4-methylphenyl)hexan-2-one;(4S)-1-[3-(ethylamino)-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;N-[6-[(4S)-4-(4-fluorophenyl)-5-methoxy-2-oxopentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]acetamide;(4S)-5-hydroxy-1-[4-(hydroxymethyl)-3-morpholin-4-yl-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-methyl-4-phenylhexan-2-one.

What is the SMILES notation for (4S)-1-[3-amino-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;(4S)-1-[3-amino-4-(methoxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;(4S)-1-[3-(azetidin-1-yl)-4-methyl-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-hydroxy-5-methyl-4-(4-methylphenyl)hexan-2-one;(4S)-1-[3-(ethylamino)-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;N-[6-[(4S)-4-(4-fluorophenyl)-5-methoxy-2-oxopentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]acetamide;(4S)-5-hydroxy-1-[4-(hydroxymethyl)-3-morpholin-4-yl-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-methyl-4-phenylhexan-2-one?

The canonical SMILES for (4S)-1-[3-amino-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;(4S)-1-[3-amino-4-(methoxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;(4S)-1-[3-(azetidin-1-yl)-4-methyl-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-hydroxy-5-methyl-4-(4-methylphenyl)hexan-2-one;(4S)-1-[3-(ethylamino)-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;N-[6-[(4S)-4-(4-fluorophenyl)-5-methoxy-2-oxopentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]acetamide;(4S)-5-hydroxy-1-[4-(hydroxymethyl)-3-morpholin-4-yl-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-methyl-4-phenylhexan-2-one is CC(C)(O)[C@@H](CC(=O)Cc1cc2c(c(CO)n1)C(N1CCOCC1)=NC2)c1ccccc1.CCNC1=NCc2cc(CC(=O)C[C@H](C)c3ccccc3)nc(CO)c21.COC[C@@H](CC(=O)Cc1cc2c(cn1)C(NC(C)=O)=NC2)c1ccc(F)cc1.COCc1nc(CC(=O)C[C@H](C)c2ccccc2)cc2c1C(N)=NC2.C[C@@H](CC(=O)Cc1cc2c(c(CO)n1)C(N)=NC2)c1ccccc1.Cc1ccc([C@H](CC(=O)Cc2cc3c(c(C)n2)C(N2CCC2)=NC3)C(C)(C)O)cc1.

What is the InChIKey of (4S)-1-[3-amino-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;(4S)-1-[3-amino-4-(methoxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;(4S)-1-[3-(azetidin-1-yl)-4-methyl-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-hydroxy-5-methyl-4-(4-methylphenyl)hexan-2-one;(4S)-1-[3-(ethylamino)-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;N-[6-[(4S)-4-(4-fluorophenyl)-5-methoxy-2-oxopentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]acetamide;(4S)-5-hydroxy-1-[4-(hydroxymethyl)-3-morpholin-4-yl-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-methyl-4-phenylhexan-2-one?

The InChIKey is LMJDQOFPAGZEAT-GWJCGSBQSA-N. The full InChI is InChI=1S/C25H31N3O4.C25H31N3O2.C21H22FN3O3.C21H25N3O2.C20H23N3O2.C19H21N3O2/c1-25(2,31)21(17-6-4-3-5-7-17)14-20(30)13-19-12-18-15-26-24(23(18)22(16-29)27-19)28-8-10-32-11-9-28;1-16-6-8-18(9-7-16)22(25(3,4)30)14-21(29)13-20-12-19-15-26-24(28-10-5-11-28)23(19)17(2)27-20;1-13(26)25-21-20-11-23-18(7-15(20)10-24-21)9-19(27)8-16(12-28-2)14-3-5-17(22)6-4-14;1-3-22-21-20-16(12-23-21)10-17(24-19(20)13-25)11-18(26)9-14(2)15-7-5-4-6-8-15;1-13(14-6-4-3-5-7-14)8-17(24)10-16-9-15-11-22-20(21)19(15)18(23-16)12-25-2;1-12(13-5-3-2-4-6-13)7-16(24)9-15-8-14-10-21-19(20)18(14)17(11-23)22-15/h3-7,12,21,29,31H,8-11,13-16H2,1-2H3;6-9,12,22,30H,5,10-11,13-15H2,1-4H3;3-7,11,16H,8-10,12H2,1-2H3,(H,24,25,26);4-8,10,14,25H,3,9,11-13H2,1-2H3,(H,22,23);3-7,9,13H,8,10-12H2,1-2H3,(H2,21,22);2-6,8,12,23H,7,9-11H2,1H3,(H2,20,21)/t21-;22-;16-;14-;13-;12-/m001000/s1.

What are the key properties of (4S)-1-[3-amino-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;(4S)-1-[3-amino-4-(methoxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;(4S)-1-[3-(azetidin-1-yl)-4-methyl-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-hydroxy-5-methyl-4-(4-methylphenyl)hexan-2-one;(4S)-1-[3-(ethylamino)-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;N-[6-[(4S)-4-(4-fluorophenyl)-5-methoxy-2-oxopentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]acetamide;(4S)-5-hydroxy-1-[4-(hydroxymethyl)-3-morpholin-4-yl-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-methyl-4-phenylhexan-2-one?

(4S)-1-[3-amino-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;(4S)-1-[3-amino-4-(methoxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;(4S)-1-[3-(azetidin-1-yl)-4-methyl-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-hydroxy-5-methyl-4-(4-methylphenyl)hexan-2-one;(4S)-1-[3-(ethylamino)-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;N-[6-[(4S)-4-(4-fluorophenyl)-5-methoxy-2-oxopentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]acetamide;(4S)-5-hydroxy-1-[4-(hydroxymethyl)-3-morpholin-4-yl-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-methyl-4-phenylhexan-2-one has a molecular weight of 2238.77 g/mol, XLogP of 16.09, 40 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-[3-amino-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;(4S)-1-[3-amino-4-(methoxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;(4S)-1-[3-(azetidin-1-yl)-4-methyl-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-hydroxy-5-methyl-4-(4-methylphenyl)hexan-2-one;(4S)-1-[3-(ethylamino)-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one;N-[6-[(4S)-4-(4-fluorophenyl)-5-methoxy-2-oxopentyl]-1H-pyrrolo[3,4-c]pyridin-3-yl]acetamide;(4S)-5-hydroxy-1-[4-(hydroxymethyl)-3-morpholin-4-yl-1H-pyrrolo[3,4-c]pyridin-6-yl]-5-methyl-4-phenylhexan-2-one is sourced from PubChem (CID 159393055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).