N-[[5-[[(2R)-2-ethylpiperidin-1-yl]methyl]furan-2-yl]methyl]-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide

C25H29N5O3 — CID 136826975

About N-[[5-[[(2R)-2-ethylpiperidin-1-yl]methyl]furan-2-yl]methyl]-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide

N-[[5-[[(2R)-2-ethylpiperidin-1-yl]methyl]furan-2-yl]methyl]-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide (PubChem CID 136826975) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[[5-[[(2R)-2-ethylpiperidin-1-yl]methyl]furan-2-yl]methyl]-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[[5-[[(2R)-2-ethylpiperidin-1-yl]methyl]furan-2-yl]methyl]-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
• PubChem CID: 136826975
• Molecular Formula: C25H29N5O3
• Molecular Weight: 447.54 g/mol
• Exact Mass: 447.23
• IUPAC Name: N-[[5-[[(2R)-2-ethylpiperidin-1-yl]methyl]furan-2-yl]methyl]-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
• SMILES: CC[C@@H]1CCCCN1Cc1ccc(CNC(=O)Cn2ncc3c([nH]c4ccccc43)c2=O)o1
• InChI: InChI=1S/C25H29N5O3/c1-2-17-7-5-6-12-29(17)15-19-11-10-18(33-19)13-26-23(31)16-30-25(32)24-21(14-27-30)20-8-3-4-9-22(20)28-24/h3-4,8-11,14,17,28H,2,5-7,12-13,15-16H2,1H3,(H,26,31)/t17-/m1/s1
• InChIKey: NLLUIYBWTVISEP-QGZVFWFLSA-N
• XLogP: 3.55
• TPSA: 96.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.54
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[5-[[(2R)-2-ethylpiperidin-1-yl]methyl]furan-2-yl]methyl]-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide?

The IUPAC name of N-[[5-[[(2R)-2-ethylpiperidin-1-yl]methyl]furan-2-yl]methyl]-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide (CID 136826975) is N-[[5-[[(2R)-2-ethylpiperidin-1-yl]methyl]furan-2-yl]methyl]-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide.

What is the SMILES notation for N-[[5-[[(2R)-2-ethylpiperidin-1-yl]methyl]furan-2-yl]methyl]-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide?

The canonical SMILES for N-[[5-[[(2R)-2-ethylpiperidin-1-yl]methyl]furan-2-yl]methyl]-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide is CC[C@@H]1CCCCN1Cc1ccc(CNC(=O)Cn2ncc3c([nH]c4ccccc43)c2=O)o1.

What is the InChIKey of N-[[5-[[(2R)-2-ethylpiperidin-1-yl]methyl]furan-2-yl]methyl]-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide?

The InChIKey is NLLUIYBWTVISEP-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-2-17-7-5-6-12-29(17)15-19-11-10-18(33-19)13-26-23(31)16-30-25(32)24-21(14-27-30)20-8-3-4-9-22(20)28-24/h3-4,8-11,14,17,28H,2,5-7,12-13,15-16H2,1H3,(H,26,31)/t17-/m1/s1.

What are the key properties of N-[[5-[[(2R)-2-ethylpiperidin-1-yl]methyl]furan-2-yl]methyl]-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide?

N-[[5-[[(2R)-2-ethylpiperidin-1-yl]methyl]furan-2-yl]methyl]-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide has a molecular weight of 447.54 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[[(2R)-2-ethylpiperidin-1-yl]methyl]furan-2-yl]methyl]-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide is sourced from PubChem (CID 136826975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).