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

C26H31ClN6O3 — CID 16665411

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

3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-(2-phenylethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide (PubChem CID 16665411) has the molecular formula C26H31ClN6O3 and a molecular weight of 511.03 g/mol. Its IUPAC name is 3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-(2-phenylethyl)-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-(2-phenylethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
• PubChem CID: 16665411
• Molecular Formula: C26H31ClN6O3
• Molecular Weight: 511.03 g/mol
• Exact Mass: 510.21
• IUPAC Name: 3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-(2-phenylethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
• SMILES: O=C(NCCc1ccccc1)N1CCC2(CC1)CC(C(=O)N1CCN(c3ncccc3Cl)CC1)=NO2
• InChI: InChI=1S/C26H31ClN6O3/c27-21-7-4-11-28-23(21)31-15-17-32(18-16-31)24(34)22-19-26(36-30-22)9-13-33(14-10-26)25(35)29-12-8-20-5-2-1-3-6-20/h1-7,11H,8-10,12-19H2,(H,29,35)
• InChIKey: AKHIAVFSJCIXCN-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 90.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.03
LogP ≤ 5	2.95
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-(2-phenylethyl)-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-(2-phenylethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide (CID 16665411) is 3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-(2-phenylethyl)-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-(2-phenylethyl)-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-(2-phenylethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide is O=C(NCCc1ccccc1)N1CCC2(CC1)CC(C(=O)N1CCN(c3ncccc3Cl)CC1)=NO2.

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

The InChIKey is AKHIAVFSJCIXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O3/c27-21-7-4-11-28-23(21)31-15-17-32(18-16-31)24(34)22-19-26(36-30-22)9-13-33(14-10-26)25(35)29-12-8-20-5-2-1-3-6-20/h1-7,11H,8-10,12-19H2,(H,29,35).

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

3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-(2-phenylethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide has a molecular weight of 511.03 g/mol, XLogP of 2.95, 5 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-(2-phenylethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide is sourced from PubChem (CID 16665411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).