tert-butyl 2-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2,4-dimethylphenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;deuterioethane;4-[1-[2,4-dimethyl-5-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)benzoyl]piperidin-4-yl]benzonitrile

C61H72N10O4 — CID 158088366

About tert-butyl 2-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2,4-dimethylphenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;deuterioethane;4-[1-[2,4-dimethyl-5-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)benzoyl]piperidin-4-yl]benzonitrile

tert-butyl 2-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2,4-dimethylphenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;deuterioethane;4-[1-[2,4-dimethyl-5-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)benzoyl]piperidin-4-yl]benzonitrile (PubChem CID 158088366) has the molecular formula C61H72N10O4 and a molecular weight of 1010.32 g/mol. Its IUPAC name is tert-butyl 2-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2,4-dimethylphenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;deuterioethane;4-[1-[2,4-dimethyl-5-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)benzoyl]piperidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: tert-butyl 2-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2,4-dimethylphenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;deuterioethane;4-[1-[2,4-dimethyl-5-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)benzoyl]piperidin-4-yl]benzonitrile
• PubChem CID: 158088366
• Molecular Formula: C61H72N10O4
• Molecular Weight: 1010.32 g/mol
• Exact Mass: 1009.58
• IUPAC Name: tert-butyl 2-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2,4-dimethylphenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;deuterioethane;4-[1-[2,4-dimethyl-5-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)benzoyl]piperidin-4-yl]benzonitrile
• SMILES: Cc1cc(C)c(-c2nc3c([nH]2)CN(C(=O)OC(C)(C)C)CC3)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1.Cc1cc(C)c(-c2nc3c([nH]2)CNCC3)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1.[2H]CC
• InChI: InChI=1S/C32H37N5O3.C27H29N5O.C2H6/c1-20-16-21(2)26(30(38)36-13-10-24(11-14-36)23-8-6-22(18-33)7-9-23)17-25(20)29-34-27-12-15-37(19-28(27)35-29)31(39)40-32(3,4)5;1-17-13-18(2)23(14-22(17)26-30-24-7-10-29-16-25(24)31-26)27(33)32-11-8-21(9-12-32)20-5-3-19(15-28)4-6-20;1-2/h6-9,16-17,24H,10-15,19H2,1-5H3,(H,34,35);3-6,13-14,21,29H,7-12,16H2,1-2H3,(H,30,31);1-2H3/i;;1D
• InChIKey: FNUCRUFFKGWLIN-PRQZKWGPSA-N
• XLogP: 11.14
• TPSA: 187.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.32
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2,4-dimethylphenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;deuterioethane;4-[1-[2,4-dimethyl-5-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)benzoyl]piperidin-4-yl]benzonitrile?

The IUPAC name of tert-butyl 2-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2,4-dimethylphenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;deuterioethane;4-[1-[2,4-dimethyl-5-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)benzoyl]piperidin-4-yl]benzonitrile (CID 158088366) is tert-butyl 2-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2,4-dimethylphenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;deuterioethane;4-[1-[2,4-dimethyl-5-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)benzoyl]piperidin-4-yl]benzonitrile.

What is the SMILES notation for tert-butyl 2-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2,4-dimethylphenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;deuterioethane;4-[1-[2,4-dimethyl-5-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)benzoyl]piperidin-4-yl]benzonitrile?

The canonical SMILES for tert-butyl 2-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2,4-dimethylphenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;deuterioethane;4-[1-[2,4-dimethyl-5-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)benzoyl]piperidin-4-yl]benzonitrile is Cc1cc(C)c(-c2nc3c([nH]2)CN(C(=O)OC(C)(C)C)CC3)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1.Cc1cc(C)c(-c2nc3c([nH]2)CNCC3)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1.[2H]CC.

What is the InChIKey of tert-butyl 2-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2,4-dimethylphenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;deuterioethane;4-[1-[2,4-dimethyl-5-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)benzoyl]piperidin-4-yl]benzonitrile?

The InChIKey is FNUCRUFFKGWLIN-PRQZKWGPSA-N. The full InChI is InChI=1S/C32H37N5O3.C27H29N5O.C2H6/c1-20-16-21(2)26(30(38)36-13-10-24(11-14-36)23-8-6-22(18-33)7-9-23)17-25(20)29-34-27-12-15-37(19-28(27)35-29)31(39)40-32(3,4)5;1-17-13-18(2)23(14-22(17)26-30-24-7-10-29-16-25(24)31-26)27(33)32-11-8-21(9-12-32)20-5-3-19(15-28)4-6-20;1-2/h6-9,16-17,24H,10-15,19H2,1-5H3,(H,34,35);3-6,13-14,21,29H,7-12,16H2,1-2H3,(H,30,31);1-2H3/i;;1D.

What are the key properties of tert-butyl 2-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2,4-dimethylphenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;deuterioethane;4-[1-[2,4-dimethyl-5-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)benzoyl]piperidin-4-yl]benzonitrile?

tert-butyl 2-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2,4-dimethylphenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;deuterioethane;4-[1-[2,4-dimethyl-5-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)benzoyl]piperidin-4-yl]benzonitrile has a molecular weight of 1010.32 g/mol, XLogP of 11.14, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2,4-dimethylphenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;deuterioethane;4-[1-[2,4-dimethyl-5-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)benzoyl]piperidin-4-yl]benzonitrile is sourced from PubChem (CID 158088366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).