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

C23H33ClN6O3 — CID 69315555

IUPAC3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-pentyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
SMILESCCCCCNC(=O)N1CCC2(CC1)CC(C(=O)N1CCN(c3ncccc3Cl)CC1)=NO2
InChIInChI=1S/C23H33ClN6O3/c1-2-3-4-9-26-22(32)30-11-7-23(8-12-30)17-19(27-33-23)21(31)29-15-13-28(14-16-29)20-18(24)6-5-10-25-20/h5-6,10H,2-4,7-9,11-17H2,1H3,(H,26,32)
InChIKeyQXNGKMUKXZKZBQ-UHFFFAOYSA-N
MW477.01 g/mol
LogP2.89
Rot. Bonds6

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

3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-pentyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide (PubChem CID 69315555) has the molecular formula C23H33ClN6O3 and a molecular weight of 477.01 g/mol. Its IUPAC name is 3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-pentyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide.

Molecular Properties

Compound Name3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-pentyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
PubChem CID69315555
Molecular FormulaC23H33ClN6O3
Molecular Weight477.01 g/mol
Exact Mass476.23
IUPAC Name3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-pentyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
SMILESCCCCCNC(=O)N1CCC2(CC1)CC(C(=O)N1CCN(c3ncccc3Cl)CC1)=NO2
InChIInChI=1S/C23H33ClN6O3/c1-2-3-4-9-26-22(32)30-11-7-23(8-12-30)17-19(27-33-23)21(31)29-15-13-28(14-16-29)20-18(24)6-5-10-25-20/h5-6,10H,2-4,7-9,11-17H2,1H3,(H,26,32)
InChIKeyQXNGKMUKXZKZBQ-UHFFFAOYSA-N
XLogP2.89
TPSA90.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-pentyl-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-pentyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide (CID 69315555) is 3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-pentyl-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-pentyl-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-pentyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide is CCCCCNC(=O)N1CCC2(CC1)CC(C(=O)N1CCN(c3ncccc3Cl)CC1)=NO2.
What is the InChIKey of 3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-pentyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide?
The InChIKey is QXNGKMUKXZKZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClN6O3/c1-2-3-4-9-26-22(32)30-11-7-23(8-12-30)17-19(27-33-23)21(31)29-15-13-28(14-16-29)20-18(24)6-5-10-25-20/h5-6,10H,2-4,7-9,11-17H2,1H3,(H,26,32).
What are the key properties of 3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-pentyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide?
3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-pentyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide has a molecular weight of 477.01 g/mol, XLogP of 2.89, 6 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-pentyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide is sourced from PubChem (CID 69315555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).