ethyl 6-[[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]hexanoate

C24H35ClN4O5 — CID 3843754

IUPACethyl 6-[[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]hexanoate
SMILESCCOC(=O)CCCCCNC(=O)N1CCC2(CCN(C(=O)c3cc(Cl)nc(OC)c3)CC2)C1
InChIInChI=1S/C24H35ClN4O5/c1-3-34-21(30)7-5-4-6-11-26-23(32)29-14-10-24(17-29)8-12-28(13-9-24)22(31)18-15-19(25)27-20(16-18)33-2/h15-16H,3-14,17H2,1-2H3,(H,26,32)
InChIKeyNQVWKHLBXYQJDH-UHFFFAOYSA-N
MW495.02 g/mol
LogP3.50
Rot. Bonds9

About ethyl 6-[[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]hexanoate

ethyl 6-[[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]hexanoate (PubChem CID 3843754) has the molecular formula C24H35ClN4O5 and a molecular weight of 495.02 g/mol. Its IUPAC name is ethyl 6-[[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]hexanoate.

Molecular Properties

Compound Nameethyl 6-[[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]hexanoate
PubChem CID3843754
Molecular FormulaC24H35ClN4O5
Molecular Weight495.02 g/mol
Exact Mass494.23
IUPAC Nameethyl 6-[[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]hexanoate
SMILESCCOC(=O)CCCCCNC(=O)N1CCC2(CCN(C(=O)c3cc(Cl)nc(OC)c3)CC2)C1
InChIInChI=1S/C24H35ClN4O5/c1-3-34-21(30)7-5-4-6-11-26-23(32)29-14-10-24(17-29)8-12-28(13-9-24)22(31)18-15-19(25)27-20(16-18)33-2/h15-16H,3-14,17H2,1-2H3,(H,26,32)
InChIKeyNQVWKHLBXYQJDH-UHFFFAOYSA-N
XLogP3.50
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.02
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]hexanoate?
The IUPAC name of ethyl 6-[[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]hexanoate (CID 3843754) is ethyl 6-[[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]hexanoate.
What is the SMILES notation for ethyl 6-[[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]hexanoate?
The canonical SMILES for ethyl 6-[[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]hexanoate is CCOC(=O)CCCCCNC(=O)N1CCC2(CCN(C(=O)c3cc(Cl)nc(OC)c3)CC2)C1.
What is the InChIKey of ethyl 6-[[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]hexanoate?
The InChIKey is NQVWKHLBXYQJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35ClN4O5/c1-3-34-21(30)7-5-4-6-11-26-23(32)29-14-10-24(17-29)8-12-28(13-9-24)22(31)18-15-19(25)27-20(16-18)33-2/h15-16H,3-14,17H2,1-2H3,(H,26,32).
What are the key properties of ethyl 6-[[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]hexanoate?
ethyl 6-[[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]hexanoate has a molecular weight of 495.02 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]amino]hexanoate is sourced from PubChem (CID 3843754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).