N-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide

C33H39N3O4 — CID 4205180

About N-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide

N-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide (PubChem CID 4205180) has the molecular formula C33H39N3O4 and a molecular weight of 541.69 g/mol. Its IUPAC name is N-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
• PubChem CID: 4205180
• Molecular Formula: C33H39N3O4
• Molecular Weight: 541.69 g/mol
• Exact Mass: 541.29
• IUPAC Name: N-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
• SMILES: C=CCN(CC1OC(c2cccc(NC(=O)c3cccnc3)c2)OC(c2ccc(CO)cc2)C1C)C1CCCC1
• InChI: InChI=1S/C33H39N3O4/c1-3-18-36(29-11-4-5-12-29)21-30-23(2)31(25-15-13-24(22-37)14-16-25)40-33(39-30)26-8-6-10-28(19-26)35-32(38)27-9-7-17-34-20-27/h3,6-10,13-17,19-20,23,29-31,33,37H,1,4-5,11-12,18,21-22H2,2H3,(H,35,38)
• InChIKey: RNICAAOSEGMFNK-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.69
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide (CID 4205180) is N-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide is C=CCN(CC1OC(c2cccc(NC(=O)c3cccnc3)c2)OC(c2ccc(CO)cc2)C1C)C1CCCC1.

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

The InChIKey is RNICAAOSEGMFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O4/c1-3-18-36(29-11-4-5-12-29)21-30-23(2)31(25-15-13-24(22-37)14-16-25)40-33(39-30)26-8-6-10-28(19-26)35-32(38)27-9-7-17-34-20-27/h3,6-10,13-17,19-20,23,29-31,33,37H,1,4-5,11-12,18,21-22H2,2H3,(H,35,38).

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

N-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 541.69 g/mol, XLogP of 6.05, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 4205180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).