N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide

C30H35N3O4 — CID 4998962

About N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide

N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide (PubChem CID 4998962) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
• PubChem CID: 4998962
• Molecular Formula: C30H35N3O4
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.26
• IUPAC Name: N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
• SMILES: CC1C(CN2CCCCC2)OC(c2cccc(NC(=O)c3cccnc3)c2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C30H35N3O4/c1-21-27(19-33-15-3-2-4-16-33)36-30(37-28(21)23-12-10-22(20-34)11-13-23)24-7-5-9-26(17-24)32-29(35)25-8-6-14-31-18-25/h5-14,17-18,21,27-28,30,34H,2-4,15-16,19-20H2,1H3,(H,32,35)
• InChIKey: QWBXQRZBTWMTSG-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide?

The IUPAC name of N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide (CID 4998962) is N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide?

The canonical SMILES for N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide is CC1C(CN2CCCCC2)OC(c2cccc(NC(=O)c3cccnc3)c2)OC1c1ccc(CO)cc1.

What is the InChIKey of N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide?

The InChIKey is QWBXQRZBTWMTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O4/c1-21-27(19-33-15-3-2-4-16-33)36-30(37-28(21)23-12-10-22(20-34)11-13-23)24-7-5-9-26(17-24)32-29(35)25-8-6-14-31-18-25/h5-14,17-18,21,27-28,30,34H,2-4,15-16,19-20H2,1H3,(H,32,35).

What are the key properties of N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide?

N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 501.63 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 4998962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).