N-[(1-methylpiperidin-4-yl)methyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

C28H39N5O2 — CID 155995301

About N-[(1-methylpiperidin-4-yl)methyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide

N-[(1-methylpiperidin-4-yl)methyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (PubChem CID 155995301) has the molecular formula C28H39N5O2 and a molecular weight of 477.65 g/mol. Its IUPAC name is N-[(1-methylpiperidin-4-yl)methyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

Molecular Properties

• Compound Name: N-[(1-methylpiperidin-4-yl)methyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• PubChem CID: 155995301
• Molecular Formula: C28H39N5O2
• Molecular Weight: 477.65 g/mol
• Exact Mass: 477.31
• IUPAC Name: N-[(1-methylpiperidin-4-yl)methyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
• SMILES: CN1CCC(CNC(=O)c2ccc3c(c2)CNCCCCCCCN3C(=O)c2cccnc2)CC1
• InChI: InChI=1S/C28H39N5O2/c1-32-16-11-22(12-17-32)19-31-27(34)23-9-10-26-25(18-23)21-29-13-5-3-2-4-6-15-33(26)28(35)24-8-7-14-30-20-24/h7-10,14,18,20,22,29H,2-6,11-13,15-17,19,21H2,1H3,(H,31,34)
• InChIKey: MHZVPYOZXOEHTN-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 77.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.65
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpiperidin-4-yl)methyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The IUPAC name of N-[(1-methylpiperidin-4-yl)methyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide (CID 155995301) is N-[(1-methylpiperidin-4-yl)methyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide.

What is the SMILES notation for N-[(1-methylpiperidin-4-yl)methyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The canonical SMILES for N-[(1-methylpiperidin-4-yl)methyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is CN1CCC(CNC(=O)c2ccc3c(c2)CNCCCCCCCN3C(=O)c2cccnc2)CC1.

What is the InChIKey of N-[(1-methylpiperidin-4-yl)methyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

The InChIKey is MHZVPYOZXOEHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O2/c1-32-16-11-22(12-17-32)19-31-27(34)23-9-10-26-25(18-23)21-29-13-5-3-2-4-6-15-33(26)28(35)24-8-7-14-30-20-24/h7-10,14,18,20,22,29H,2-6,11-13,15-17,19,21H2,1H3,(H,31,34).

What are the key properties of N-[(1-methylpiperidin-4-yl)methyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide?

N-[(1-methylpiperidin-4-yl)methyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide has a molecular weight of 477.65 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-methylpiperidin-4-yl)methyl]-2-(pyridine-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide is sourced from PubChem (CID 155995301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).