1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(2-methoxyethoxy)ethanone

C20H28ClN3O5 — CID 4995127

IUPAC1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(2-methoxyethoxy)ethanone
SMILESCOCCOCC(=O)N1CCC2(CCN(C(=O)c3cc(Cl)nc(OC)c3)CC2)C1
InChIInChI=1S/C20H28ClN3O5/c1-27-9-10-29-13-18(25)24-8-5-20(14-24)3-6-23(7-4-20)19(26)15-11-16(21)22-17(12-15)28-2/h11-12H,3-10,13-14H2,1-2H3
InChIKeyNMXIIHJCRCCCPX-UHFFFAOYSA-N
MW425.91 g/mol
LogP1.86
Rot. Bonds7

About 1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(2-methoxyethoxy)ethanone

1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(2-methoxyethoxy)ethanone (PubChem CID 4995127) has the molecular formula C20H28ClN3O5 and a molecular weight of 425.91 g/mol. Its IUPAC name is 1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(2-methoxyethoxy)ethanone.

Molecular Properties

Compound Name1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(2-methoxyethoxy)ethanone
PubChem CID4995127
Molecular FormulaC20H28ClN3O5
Molecular Weight425.91 g/mol
Exact Mass425.17
IUPAC Name1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(2-methoxyethoxy)ethanone
SMILESCOCCOCC(=O)N1CCC2(CCN(C(=O)c3cc(Cl)nc(OC)c3)CC2)C1
InChIInChI=1S/C20H28ClN3O5/c1-27-9-10-29-13-18(25)24-8-5-20(14-24)3-6-23(7-4-20)19(26)15-11-16(21)22-17(12-15)28-2/h11-12H,3-10,13-14H2,1-2H3
InChIKeyNMXIIHJCRCCCPX-UHFFFAOYSA-N
XLogP1.86
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.91
LogP ≤ 51.86
H-Bond Donors ≤ 50
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 1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(2-methoxyethoxy)ethanone?
The IUPAC name of 1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(2-methoxyethoxy)ethanone (CID 4995127) is 1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(2-methoxyethoxy)ethanone.
What is the SMILES notation for 1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(2-methoxyethoxy)ethanone?
The canonical SMILES for 1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(2-methoxyethoxy)ethanone is COCCOCC(=O)N1CCC2(CCN(C(=O)c3cc(Cl)nc(OC)c3)CC2)C1.
What is the InChIKey of 1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(2-methoxyethoxy)ethanone?
The InChIKey is NMXIIHJCRCCCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O5/c1-27-9-10-29-13-18(25)24-8-5-20(14-24)3-6-23(7-4-20)19(26)15-11-16(21)22-17(12-15)28-2/h11-12H,3-10,13-14H2,1-2H3.
What are the key properties of 1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(2-methoxyethoxy)ethanone?
1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(2-methoxyethoxy)ethanone has a molecular weight of 425.91 g/mol, XLogP of 1.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(2-chloro-6-methoxypyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-(2-methoxyethoxy)ethanone is sourced from PubChem (CID 4995127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).