5-[5-[[4-(4-cyanophenyl)piperidin-1-yl]-hydroxymethyl]-2-methylanilino]-N-propan-2-yl-3,4-dihydropyridine-3-carboxamide

C29H35N5O2 — CID 159173133

About 5-[5-[[4-(4-cyanophenyl)piperidin-1-yl]-hydroxymethyl]-2-methylanilino]-N-propan-2-yl-3,4-dihydropyridine-3-carboxamide

5-[5-[[4-(4-cyanophenyl)piperidin-1-yl]-hydroxymethyl]-2-methylanilino]-N-propan-2-yl-3,4-dihydropyridine-3-carboxamide (PubChem CID 159173133) has the molecular formula C29H35N5O2 and a molecular weight of 485.63 g/mol. Its IUPAC name is 5-[5-[[4-(4-cyanophenyl)piperidin-1-yl]-hydroxymethyl]-2-methylanilino]-N-propan-2-yl-3,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[5-[[4-(4-cyanophenyl)piperidin-1-yl]-hydroxymethyl]-2-methylanilino]-N-propan-2-yl-3,4-dihydropyridine-3-carboxamide
• PubChem CID: 159173133
• Molecular Formula: C29H35N5O2
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.28
• IUPAC Name: 5-[5-[[4-(4-cyanophenyl)piperidin-1-yl]-hydroxymethyl]-2-methylanilino]-N-propan-2-yl-3,4-dihydropyridine-3-carboxamide
• SMILES: Cc1ccc(C(O)N2CCC(c3ccc(C#N)cc3)CC2)cc1NC1=CN=CC(C(=O)NC(C)C)C1
• InChI: InChI=1S/C29H35N5O2/c1-19(2)32-28(35)25-14-26(18-31-17-25)33-27-15-24(7-4-20(27)3)29(36)34-12-10-23(11-13-34)22-8-5-21(16-30)6-9-22/h4-9,15,17-19,23,25,29,33,36H,10-14H2,1-3H3,(H,32,35)
• InChIKey: KLYCHWUAIBQFGV-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 100.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[4-(4-cyanophenyl)piperidin-1-yl]-hydroxymethyl]-2-methylanilino]-N-propan-2-yl-3,4-dihydropyridine-3-carboxamide?

The IUPAC name of 5-[5-[[4-(4-cyanophenyl)piperidin-1-yl]-hydroxymethyl]-2-methylanilino]-N-propan-2-yl-3,4-dihydropyridine-3-carboxamide (CID 159173133) is 5-[5-[[4-(4-cyanophenyl)piperidin-1-yl]-hydroxymethyl]-2-methylanilino]-N-propan-2-yl-3,4-dihydropyridine-3-carboxamide.

What is the SMILES notation for 5-[5-[[4-(4-cyanophenyl)piperidin-1-yl]-hydroxymethyl]-2-methylanilino]-N-propan-2-yl-3,4-dihydropyridine-3-carboxamide?

The canonical SMILES for 5-[5-[[4-(4-cyanophenyl)piperidin-1-yl]-hydroxymethyl]-2-methylanilino]-N-propan-2-yl-3,4-dihydropyridine-3-carboxamide is Cc1ccc(C(O)N2CCC(c3ccc(C#N)cc3)CC2)cc1NC1=CN=CC(C(=O)NC(C)C)C1.

What is the InChIKey of 5-[5-[[4-(4-cyanophenyl)piperidin-1-yl]-hydroxymethyl]-2-methylanilino]-N-propan-2-yl-3,4-dihydropyridine-3-carboxamide?

The InChIKey is KLYCHWUAIBQFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O2/c1-19(2)32-28(35)25-14-26(18-31-17-25)33-27-15-24(7-4-20(27)3)29(36)34-12-10-23(11-13-34)22-8-5-21(16-30)6-9-22/h4-9,15,17-19,23,25,29,33,36H,10-14H2,1-3H3,(H,32,35).

What are the key properties of 5-[5-[[4-(4-cyanophenyl)piperidin-1-yl]-hydroxymethyl]-2-methylanilino]-N-propan-2-yl-3,4-dihydropyridine-3-carboxamide?

5-[5-[[4-(4-cyanophenyl)piperidin-1-yl]-hydroxymethyl]-2-methylanilino]-N-propan-2-yl-3,4-dihydropyridine-3-carboxamide has a molecular weight of 485.63 g/mol, XLogP of 4.61, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[[4-(4-cyanophenyl)piperidin-1-yl]-hydroxymethyl]-2-methylanilino]-N-propan-2-yl-3,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 159173133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).