3-amino-5-[3-(cyclopropylmethyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzonitrile;5-[3-[(1-cyanocyclopropyl)methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile;5-[3-[(1-hydroxycyclopropyl)methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile;5-[3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile

C89H87N13O10 — CID 158173481

About 3-amino-5-[3-(cyclopropylmethyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzonitrile;5-[3-[(1-cyanocyclopropyl)methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile;5-[3-[(1-hydroxycyclopropyl)methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile;5-[3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile

3-amino-5-[3-(cyclopropylmethyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzonitrile;5-[3-[(1-cyanocyclopropyl)methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile;5-[3-[(1-hydroxycyclopropyl)methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile;5-[3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile (PubChem CID 158173481) has the molecular formula C89H87N13O10 and a molecular weight of 1498.76 g/mol. Its IUPAC name is 3-amino-5-[3-(cyclopropylmethyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzonitrile;5-[3-[(1-cyanocyclopropyl)methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile;5-[3-[(1-hydroxycyclopropyl)methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile;5-[3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 3-amino-5-[3-(cyclopropylmethyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzonitrile;5-[3-[(1-cyanocyclopropyl)methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile;5-[3-[(1-hydroxycyclopropyl)methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile;5-[3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile
• PubChem CID: 158173481
• Molecular Formula: C89H87N13O10
• Molecular Weight: 1498.76 g/mol
• Exact Mass: 1497.67
• IUPAC Name: 3-amino-5-[3-(cyclopropylmethyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzonitrile;5-[3-[(1-cyanocyclopropyl)methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile;5-[3-[(1-hydroxycyclopropyl)methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile;5-[3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile
• SMILES: Cc1[nH]c(=O)c(C(C)C)c(C(=O)c2cc(C#N)cc(C#N)c2)c1CC1(C#N)CC1.Cc1[nH]c(=O)c(C(C)C)c(C(=O)c2cc(C#N)cc(C#N)c2)c1CC1(CO)CC1.Cc1[nH]c(=O)c(C(C)C)c(C(=O)c2cc(C#N)cc(C#N)c2)c1CC1(O)CC1.Cc1[nH]c(=O)c(C(C)C)c(C(=O)c2cc(N)cc(C#N)c2)c1CC1CC1
• InChI: InChI=1S/C23H20N4O2.C23H23N3O3.C22H21N3O3.C21H23N3O2/c1-13(2)19-20(21(28)17-7-15(10-24)6-16(8-17)11-25)18(14(3)27-22(19)29)9-23(12-26)4-5-23;1-13(2)19-20(21(28)17-7-15(10-24)6-16(8-17)11-25)18(14(3)26-22(19)29)9-23(12-27)4-5-23;1-12(2)18-19(17(9-22(28)4-5-22)13(3)25-21(18)27)20(26)16-7-14(10-23)6-15(8-16)11-24;1-11(2)18-19(17(8-13-4-5-13)12(3)24-21(18)26)20(25)15-6-14(10-22)7-16(23)9-15/h6-8,13H,4-5,9H2,1-3H3,(H,27,29);6-8,13,27H,4-5,9,12H2,1-3H3,(H,26,29);6-8,12,28H,4-5,9H2,1-3H3,(H,25,27);6-7,9,11,13H,4-5,8,23H2,1-3H3,(H,24,26)
• InChIKey: FXSRMQJORXLRMB-UHFFFAOYSA-N
• XLogP: 13.02
• TPSA: 456.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1498.76
LogP ≤ 5	13.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[3-(cyclopropylmethyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzonitrile;5-[3-[(1-cyanocyclopropyl)methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile;5-[3-[(1-hydroxycyclopropyl)methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile;5-[3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile?

The IUPAC name of 3-amino-5-[3-(cyclopropylmethyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzonitrile;5-[3-[(1-cyanocyclopropyl)methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile;5-[3-[(1-hydroxycyclopropyl)methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile;5-[3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile (CID 158173481) is 3-amino-5-[3-(cyclopropylmethyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzonitrile;5-[3-[(1-cyanocyclopropyl)methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile;5-[3-[(1-hydroxycyclopropyl)methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile;5-[3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 3-amino-5-[3-(cyclopropylmethyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzonitrile;5-[3-[(1-cyanocyclopropyl)methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile;5-[3-[(1-hydroxycyclopropyl)methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile;5-[3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 3-amino-5-[3-(cyclopropylmethyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzonitrile;5-[3-[(1-cyanocyclopropyl)methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile;5-[3-[(1-hydroxycyclopropyl)methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile;5-[3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile is Cc1[nH]c(=O)c(C(C)C)c(C(=O)c2cc(C#N)cc(C#N)c2)c1CC1(C#N)CC1.Cc1[nH]c(=O)c(C(C)C)c(C(=O)c2cc(C#N)cc(C#N)c2)c1CC1(CO)CC1.Cc1[nH]c(=O)c(C(C)C)c(C(=O)c2cc(C#N)cc(C#N)c2)c1CC1(O)CC1.Cc1[nH]c(=O)c(C(C)C)c(C(=O)c2cc(N)cc(C#N)c2)c1CC1CC1.

What is the InChIKey of 3-amino-5-[3-(cyclopropylmethyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzonitrile;5-[3-[(1-cyanocyclopropyl)methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile;5-[3-[(1-hydroxycyclopropyl)methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile;5-[3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile?

The InChIKey is FXSRMQJORXLRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2.C23H23N3O3.C22H21N3O3.C21H23N3O2/c1-13(2)19-20(21(28)17-7-15(10-24)6-16(8-17)11-25)18(14(3)27-22(19)29)9-23(12-26)4-5-23;1-13(2)19-20(21(28)17-7-15(10-24)6-16(8-17)11-25)18(14(3)26-22(19)29)9-23(12-27)4-5-23;1-12(2)18-19(17(9-22(28)4-5-22)13(3)25-21(18)27)20(26)16-7-14(10-23)6-15(8-16)11-24;1-11(2)18-19(17(8-13-4-5-13)12(3)24-21(18)26)20(25)15-6-14(10-22)7-16(23)9-15/h6-8,13H,4-5,9H2,1-3H3,(H,27,29);6-8,13,27H,4-5,9,12H2,1-3H3,(H,26,29);6-8,12,28H,4-5,9H2,1-3H3,(H,25,27);6-7,9,11,13H,4-5,8,23H2,1-3H3,(H,24,26).

What are the key properties of 3-amino-5-[3-(cyclopropylmethyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzonitrile;5-[3-[(1-cyanocyclopropyl)methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile;5-[3-[(1-hydroxycyclopropyl)methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile;5-[3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile?

3-amino-5-[3-(cyclopropylmethyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzonitrile;5-[3-[(1-cyanocyclopropyl)methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile;5-[3-[(1-hydroxycyclopropyl)methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile;5-[3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile has a molecular weight of 1498.76 g/mol, XLogP of 13.02, 21 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-[3-(cyclopropylmethyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzonitrile;5-[3-[(1-cyanocyclopropyl)methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile;5-[3-[(1-hydroxycyclopropyl)methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile;5-[3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methyl-6-oxo-5-propan-2-yl-1H-pyridine-4-carbonyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 158173481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).