3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide

C25H29ClN6O3 — CID 69318345

About 3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide

3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide (PubChem CID 69318345) has the molecular formula C25H29ClN6O3 and a molecular weight of 497.00 g/mol. Its IUPAC name is 3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide.

Molecular Properties

• Compound Name: 3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
• PubChem CID: 69318345
• Molecular Formula: C25H29ClN6O3
• Molecular Weight: 497.00 g/mol
• Exact Mass: 496.20
• IUPAC Name: 3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
• SMILES: Cc1ccc(NC(=O)N2CCC3(CC2)CC(C(=O)N2CCN(c4ncccc4Cl)CC2)=NO3)cc1
• InChI: InChI=1S/C25H29ClN6O3/c1-18-4-6-19(7-5-18)28-24(34)32-11-8-25(9-12-32)17-21(29-35-25)23(33)31-15-13-30(14-16-31)22-20(26)3-2-10-27-22/h2-7,10H,8-9,11-17H2,1H3,(H,28,34)
• InChIKey: KQLWUOSUDHYEDB-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 90.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.00
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide?

The IUPAC name of 3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide (CID 69318345) is 3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide.

What is the SMILES notation for 3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide?

The canonical SMILES for 3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide is Cc1ccc(NC(=O)N2CCC3(CC2)CC(C(=O)N2CCN(c4ncccc4Cl)CC2)=NO3)cc1.

What is the InChIKey of 3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide?

The InChIKey is KQLWUOSUDHYEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O3/c1-18-4-6-19(7-5-18)28-24(34)32-11-8-25(9-12-32)17-21(29-35-25)23(33)31-15-13-30(14-16-31)22-20(26)3-2-10-27-22/h2-7,10H,8-9,11-17H2,1H3,(H,28,34).

What are the key properties of 3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide?

3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide has a molecular weight of 497.00 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide is sourced from PubChem (CID 69318345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).