4-[1-[5-(7,7-dimethyl-5-propan-2-yl-4,6-dihydro-3H-imidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-(7,7-dimethyl-3,4,5,6-tetrahydroimidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;propan-2-one

C64H78N10O3 — CID 159660693

About 4-[1-[5-(7,7-dimethyl-5-propan-2-yl-4,6-dihydro-3H-imidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-(7,7-dimethyl-3,4,5,6-tetrahydroimidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;propan-2-one

4-[1-[5-(7,7-dimethyl-5-propan-2-yl-4,6-dihydro-3H-imidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-(7,7-dimethyl-3,4,5,6-tetrahydroimidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;propan-2-one (PubChem CID 159660693) has the molecular formula C64H78N10O3 and a molecular weight of 1035.39 g/mol. Its IUPAC name is 4-[1-[5-(7,7-dimethyl-5-propan-2-yl-4,6-dihydro-3H-imidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-(7,7-dimethyl-3,4,5,6-tetrahydroimidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;propan-2-one.

Molecular Properties

• Compound Name: 4-[1-[5-(7,7-dimethyl-5-propan-2-yl-4,6-dihydro-3H-imidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-(7,7-dimethyl-3,4,5,6-tetrahydroimidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;propan-2-one
• PubChem CID: 159660693
• Molecular Formula: C64H78N10O3
• Molecular Weight: 1035.39 g/mol
• Exact Mass: 1034.63
• IUPAC Name: 4-[1-[5-(7,7-dimethyl-5-propan-2-yl-4,6-dihydro-3H-imidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-(7,7-dimethyl-3,4,5,6-tetrahydroimidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;propan-2-one
• SMILES: CC(C)=O.Cc1cc(C)c(-c2nc3c([nH]2)CN(C(C)C)CC3(C)C)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1.Cc1cc(C)c(-c2nc3c([nH]2)CNCC3(C)C)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
• InChI: InChI=1S/C32H39N5O.C29H33N5O.C3H6O/c1-20(2)37-18-28-29(32(5,6)19-37)35-30(34-28)26-16-27(22(4)15-21(26)3)31(38)36-13-11-25(12-14-36)24-9-7-23(17-33)8-10-24;1-18-13-19(2)24(14-23(18)27-32-25-16-31-17-29(3,4)26(25)33-27)28(35)34-11-9-22(10-12-34)21-7-5-20(15-30)6-8-21;1-3(2)4/h7-10,15-16,20,25H,11-14,18-19H2,1-6H3,(H,34,35);5-8,13-14,22,31H,9-12,16-17H2,1-4H3,(H,32,33);1-2H3
• InChIKey: MSTLHJKSWNSGEJ-UHFFFAOYSA-N
• XLogP: 11.65
• TPSA: 177.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1035.39
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-(7,7-dimethyl-5-propan-2-yl-4,6-dihydro-3H-imidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-(7,7-dimethyl-3,4,5,6-tetrahydroimidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;propan-2-one?

The IUPAC name of 4-[1-[5-(7,7-dimethyl-5-propan-2-yl-4,6-dihydro-3H-imidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-(7,7-dimethyl-3,4,5,6-tetrahydroimidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;propan-2-one (CID 159660693) is 4-[1-[5-(7,7-dimethyl-5-propan-2-yl-4,6-dihydro-3H-imidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-(7,7-dimethyl-3,4,5,6-tetrahydroimidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;propan-2-one.

What is the SMILES notation for 4-[1-[5-(7,7-dimethyl-5-propan-2-yl-4,6-dihydro-3H-imidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-(7,7-dimethyl-3,4,5,6-tetrahydroimidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;propan-2-one?

The canonical SMILES for 4-[1-[5-(7,7-dimethyl-5-propan-2-yl-4,6-dihydro-3H-imidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-(7,7-dimethyl-3,4,5,6-tetrahydroimidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;propan-2-one is CC(C)=O.Cc1cc(C)c(-c2nc3c([nH]2)CN(C(C)C)CC3(C)C)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1.Cc1cc(C)c(-c2nc3c([nH]2)CNCC3(C)C)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1.

What is the InChIKey of 4-[1-[5-(7,7-dimethyl-5-propan-2-yl-4,6-dihydro-3H-imidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-(7,7-dimethyl-3,4,5,6-tetrahydroimidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;propan-2-one?

The InChIKey is MSTLHJKSWNSGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O.C29H33N5O.C3H6O/c1-20(2)37-18-28-29(32(5,6)19-37)35-30(34-28)26-16-27(22(4)15-21(26)3)31(38)36-13-11-25(12-14-36)24-9-7-23(17-33)8-10-24;1-18-13-19(2)24(14-23(18)27-32-25-16-31-17-29(3,4)26(25)33-27)28(35)34-11-9-22(10-12-34)21-7-5-20(15-30)6-8-21;1-3(2)4/h7-10,15-16,20,25H,11-14,18-19H2,1-6H3,(H,34,35);5-8,13-14,22,31H,9-12,16-17H2,1-4H3,(H,32,33);1-2H3.

What are the key properties of 4-[1-[5-(7,7-dimethyl-5-propan-2-yl-4,6-dihydro-3H-imidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-(7,7-dimethyl-3,4,5,6-tetrahydroimidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;propan-2-one?

4-[1-[5-(7,7-dimethyl-5-propan-2-yl-4,6-dihydro-3H-imidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-(7,7-dimethyl-3,4,5,6-tetrahydroimidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;propan-2-one has a molecular weight of 1035.39 g/mol, XLogP of 11.65, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[5-(7,7-dimethyl-5-propan-2-yl-4,6-dihydro-3H-imidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-(7,7-dimethyl-3,4,5,6-tetrahydroimidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;propan-2-one is sourced from PubChem (CID 159660693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).