5-(7,7-dimethyl-4,6-dihydro-3H-pyrano[3,4-d]imidazol-2-yl)-2,4-dimethylbenzoic acid;4-[1-[5-(7,7-dimethyl-4,6-dihydro-3H-pyrano[3,4-d]imidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride

C58H67ClN8O5 — CID 158297549

About 5-(7,7-dimethyl-4,6-dihydro-3H-pyrano[3,4-d]imidazol-2-yl)-2,4-dimethylbenzoic acid;4-[1-[5-(7,7-dimethyl-4,6-dihydro-3H-pyrano[3,4-d]imidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride

5-(7,7-dimethyl-4,6-dihydro-3H-pyrano[3,4-d]imidazol-2-yl)-2,4-dimethylbenzoic acid;4-[1-[5-(7,7-dimethyl-4,6-dihydro-3H-pyrano[3,4-d]imidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride (PubChem CID 158297549) has the molecular formula C58H67ClN8O5 and a molecular weight of 991.68 g/mol. Its IUPAC name is 5-(7,7-dimethyl-4,6-dihydro-3H-pyrano[3,4-d]imidazol-2-yl)-2,4-dimethylbenzoic acid;4-[1-[5-(7,7-dimethyl-4,6-dihydro-3H-pyrano[3,4-d]imidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride.

Molecular Properties

• Compound Name: 5-(7,7-dimethyl-4,6-dihydro-3H-pyrano[3,4-d]imidazol-2-yl)-2,4-dimethylbenzoic acid;4-[1-[5-(7,7-dimethyl-4,6-dihydro-3H-pyrano[3,4-d]imidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride
• PubChem CID: 158297549
• Molecular Formula: C58H67ClN8O5
• Molecular Weight: 991.68 g/mol
• Exact Mass: 990.49
• IUPAC Name: 5-(7,7-dimethyl-4,6-dihydro-3H-pyrano[3,4-d]imidazol-2-yl)-2,4-dimethylbenzoic acid;4-[1-[5-(7,7-dimethyl-4,6-dihydro-3H-pyrano[3,4-d]imidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride
• SMILES: Cc1cc(C)c(-c2nc3c([nH]2)COCC3(C)C)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1.Cc1cc(C)c(-c2nc3c([nH]2)COCC3(C)C)cc1C(=O)O.Cl.N#Cc1ccc(C2CCNCC2)cc1
• InChI: InChI=1S/C29H32N4O2.C17H20N2O3.C12H14N2.ClH/c1-18-13-19(2)24(14-23(18)27-31-25-16-35-17-29(3,4)26(25)32-27)28(34)33-11-9-22(10-12-33)21-7-5-20(15-30)6-8-21;1-9-5-10(2)12(16(20)21)6-11(9)15-18-13-7-22-8-17(3,4)14(13)19-15;13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12;/h5-8,13-14,22H,9-12,16-17H2,1-4H3,(H,31,32);5-6H,7-8H2,1-4H3,(H,18,19)(H,20,21);1-4,12,14H,5-8H2;1H
• InChIKey: FBUDJJSMEVKVLY-UHFFFAOYSA-N
• XLogP: 11.04
• TPSA: 193.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.68
LogP ≤ 5	11.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-(7,7-dimethyl-4,6-dihydro-3H-pyrano[3,4-d]imidazol-2-yl)-2,4-dimethylbenzoic acid;4-[1-[5-(7,7-dimethyl-4,6-dihydro-3H-pyrano[3,4-d]imidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride?

The IUPAC name of 5-(7,7-dimethyl-4,6-dihydro-3H-pyrano[3,4-d]imidazol-2-yl)-2,4-dimethylbenzoic acid;4-[1-[5-(7,7-dimethyl-4,6-dihydro-3H-pyrano[3,4-d]imidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride (CID 158297549) is 5-(7,7-dimethyl-4,6-dihydro-3H-pyrano[3,4-d]imidazol-2-yl)-2,4-dimethylbenzoic acid;4-[1-[5-(7,7-dimethyl-4,6-dihydro-3H-pyrano[3,4-d]imidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride.

What is the SMILES notation for 5-(7,7-dimethyl-4,6-dihydro-3H-pyrano[3,4-d]imidazol-2-yl)-2,4-dimethylbenzoic acid;4-[1-[5-(7,7-dimethyl-4,6-dihydro-3H-pyrano[3,4-d]imidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride?

The canonical SMILES for 5-(7,7-dimethyl-4,6-dihydro-3H-pyrano[3,4-d]imidazol-2-yl)-2,4-dimethylbenzoic acid;4-[1-[5-(7,7-dimethyl-4,6-dihydro-3H-pyrano[3,4-d]imidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride is Cc1cc(C)c(-c2nc3c([nH]2)COCC3(C)C)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1.Cc1cc(C)c(-c2nc3c([nH]2)COCC3(C)C)cc1C(=O)O.Cl.N#Cc1ccc(C2CCNCC2)cc1.

What is the InChIKey of 5-(7,7-dimethyl-4,6-dihydro-3H-pyrano[3,4-d]imidazol-2-yl)-2,4-dimethylbenzoic acid;4-[1-[5-(7,7-dimethyl-4,6-dihydro-3H-pyrano[3,4-d]imidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride?

The InChIKey is FBUDJJSMEVKVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2.C17H20N2O3.C12H14N2.ClH/c1-18-13-19(2)24(14-23(18)27-31-25-16-35-17-29(3,4)26(25)32-27)28(34)33-11-9-22(10-12-33)21-7-5-20(15-30)6-8-21;1-9-5-10(2)12(16(20)21)6-11(9)15-18-13-7-22-8-17(3,4)14(13)19-15;13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12;/h5-8,13-14,22H,9-12,16-17H2,1-4H3,(H,31,32);5-6H,7-8H2,1-4H3,(H,18,19)(H,20,21);1-4,12,14H,5-8H2;1H.

What are the key properties of 5-(7,7-dimethyl-4,6-dihydro-3H-pyrano[3,4-d]imidazol-2-yl)-2,4-dimethylbenzoic acid;4-[1-[5-(7,7-dimethyl-4,6-dihydro-3H-pyrano[3,4-d]imidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride?

5-(7,7-dimethyl-4,6-dihydro-3H-pyrano[3,4-d]imidazol-2-yl)-2,4-dimethylbenzoic acid;4-[1-[5-(7,7-dimethyl-4,6-dihydro-3H-pyrano[3,4-d]imidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride has a molecular weight of 991.68 g/mol, XLogP of 11.04, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(7,7-dimethyl-4,6-dihydro-3H-pyrano[3,4-d]imidazol-2-yl)-2,4-dimethylbenzoic acid;4-[1-[5-(7,7-dimethyl-4,6-dihydro-3H-pyrano[3,4-d]imidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride is sourced from PubChem (CID 158297549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).