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

C31H37N3O5 — CID 3690141

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

N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide (PubChem CID 3690141) has the molecular formula C31H37N3O5 and a molecular weight of 531.65 g/mol. Its IUPAC name is N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
• PubChem CID: 3690141
• Molecular Formula: C31H37N3O5
• Molecular Weight: 531.65 g/mol
• Exact Mass: 531.27
• IUPAC Name: N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
• SMILES: COCC1CCCN1CC1OC(c2ccc(NC(=O)c3cccnc3)cc2)OC(c2ccc(CO)cc2)C1C
• InChI: InChI=1S/C31H37N3O5/c1-21-28(18-34-16-4-6-27(34)20-37-2)38-31(39-29(21)23-9-7-22(19-35)8-10-23)24-11-13-26(14-12-24)33-30(36)25-5-3-15-32-17-25/h3,5,7-15,17,21,27-29,31,35H,4,6,16,18-20H2,1-2H3,(H,33,36)
• InChIKey: NSXGSYPVAHLDPI-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 93.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.65
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide (CID 3690141) is N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide is COCC1CCCN1CC1OC(c2ccc(NC(=O)c3cccnc3)cc2)OC(c2ccc(CO)cc2)C1C.

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

The InChIKey is NSXGSYPVAHLDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O5/c1-21-28(18-34-16-4-6-27(34)20-37-2)38-31(39-29(21)23-9-7-22(19-35)8-10-23)24-11-13-26(14-12-24)33-30(36)25-5-3-15-32-17-25/h3,5,7-15,17,21,27-29,31,35H,4,6,16,18-20H2,1-2H3,(H,33,36).

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

N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 531.65 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 3690141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).