(6S)-8-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

C20H25N5O3 — CID 97285245

About (6S)-8-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

(6S)-8-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 97285245) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is (6S)-8-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

• Compound Name: (6S)-8-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• PubChem CID: 97285245
• Molecular Formula: C20H25N5O3
• Molecular Weight: 383.45 g/mol
• Exact Mass: 383.20
• IUPAC Name: (6S)-8-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• SMILES: O=C1CCC(C(=O)N2CCC[C@@]3(CCC(=O)N(Cc4ccncc4)C3)C2)=NN1
• InChI: InChI=1S/C20H25N5O3/c26-17-3-2-16(22-23-17)19(28)24-11-1-7-20(13-24)8-4-18(27)25(14-20)12-15-5-9-21-10-6-15/h5-6,9-10H,1-4,7-8,11-14H2,(H,23,26)/t20-/m1/s1
• InChIKey: VJJKBMYXDULCHX-HXUWFJFHSA-N
• XLogP: 1.08
• TPSA: 94.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.45
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6S)-8-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one?

The IUPAC name of (6S)-8-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 97285245) is (6S)-8-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one.

What is the SMILES notation for (6S)-8-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one?

The canonical SMILES for (6S)-8-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one is O=C1CCC(C(=O)N2CCC[C@@]3(CCC(=O)N(Cc4ccncc4)C3)C2)=NN1.

What is the InChIKey of (6S)-8-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one?

The InChIKey is VJJKBMYXDULCHX-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H25N5O3/c26-17-3-2-16(22-23-17)19(28)24-11-1-7-20(13-24)8-4-18(27)25(14-20)12-15-5-9-21-10-6-15/h5-6,9-10H,1-4,7-8,11-14H2,(H,23,26)/t20-/m1/s1.

What are the key properties of (6S)-8-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one?

(6S)-8-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 383.45 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-8-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97285245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).