N-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-8-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide;formamide

C25H30Cl3N7O3 — CID 69319873

About N-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-8-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide;formamide

N-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-8-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide;formamide (PubChem CID 69319873) has the molecular formula C25H30Cl3N7O3 and a molecular weight of 582.92 g/mol. Its IUPAC name is N-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-8-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide;formamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-8-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide;formamide
• PubChem CID: 69319873
• Molecular Formula: C25H30Cl3N7O3
• Molecular Weight: 582.92 g/mol
• Exact Mass: 581.15
• IUPAC Name: N-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-8-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide;formamide
• SMILES: NC=O.O=C(NN1CCN(c2ncccc2Cl)CC1)C1=NOC2(CCN(Cc3ccc(Cl)c(Cl)c3)CC2)C1
• InChI: InChI=1S/C24H27Cl3N6O2.CH3NO/c25-18-4-3-17(14-20(18)27)16-31-8-5-24(6-9-31)15-21(30-35-24)23(34)29-33-12-10-32(11-13-33)22-19(26)2-1-7-28-22;2-1-3/h1-4,7,14H,5-6,8-13,15-16H2,(H,29,34);1H,(H2,2,3)
• InChIKey: DHZUJVIQESWTNT-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 116.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.92
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-8-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide;formamide?

The IUPAC name of N-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-8-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide;formamide (CID 69319873) is N-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-8-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide;formamide.

What is the SMILES notation for N-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-8-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide;formamide?

The canonical SMILES for N-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-8-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide;formamide is NC=O.O=C(NN1CCN(c2ncccc2Cl)CC1)C1=NOC2(CCN(Cc3ccc(Cl)c(Cl)c3)CC2)C1.

What is the InChIKey of N-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-8-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide;formamide?

The InChIKey is DHZUJVIQESWTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl3N6O2.CH3NO/c25-18-4-3-17(14-20(18)27)16-31-8-5-24(6-9-31)15-21(30-35-24)23(34)29-33-12-10-32(11-13-33)22-19(26)2-1-7-28-22;2-1-3/h1-4,7,14H,5-6,8-13,15-16H2,(H,29,34);1H,(H2,2,3).

What are the key properties of N-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-8-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide;formamide?

N-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-8-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide;formamide has a molecular weight of 582.92 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-8-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide;formamide is sourced from PubChem (CID 69319873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).