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

C34H42N4O4 — CID 3659049

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

N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide (PubChem CID 3659049) has the molecular formula C34H42N4O4 and a molecular weight of 570.73 g/mol. Its IUPAC name is N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
• PubChem CID: 3659049
• Molecular Formula: C34H42N4O4
• Molecular Weight: 570.73 g/mol
• Exact Mass: 570.32
• IUPAC Name: N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
• SMILES: CC1C(CN2CCCC2CN2CCCC2)OC(c2ccc(NC(=O)c3cccnc3)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C34H42N4O4/c1-24-31(22-38-19-5-7-30(38)21-37-17-2-3-18-37)41-34(42-32(24)26-10-8-25(23-39)9-11-26)27-12-14-29(15-13-27)36-33(40)28-6-4-16-35-20-28/h4,6,8-16,20,24,30-32,34,39H,2-3,5,7,17-19,21-23H2,1H3,(H,36,40)
• InChIKey: UXCNQUMDOKMKOC-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 87.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.73
LogP ≤ 5	5.18
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]-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide?

The IUPAC name of N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide (CID 3659049) is N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide is CC1C(CN2CCCC2CN2CCCC2)OC(c2ccc(NC(=O)c3cccnc3)cc2)OC1c1ccc(CO)cc1.

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

The InChIKey is UXCNQUMDOKMKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O4/c1-24-31(22-38-19-5-7-30(38)21-37-17-2-3-18-37)41-34(42-32(24)26-10-8-25(23-39)9-11-26)27-12-14-29(15-13-27)36-33(40)28-6-4-16-35-20-28/h4,6,8-16,20,24,30-32,34,39H,2-3,5,7,17-19,21-23H2,1H3,(H,36,40).

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

N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 570.73 g/mol, XLogP of 5.18, 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]-5-methyl-6-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 3659049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).