8-(2-chloropyridine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C21H22ClN3O4 — CID 87197789

IUPAC8-(2-chloropyridine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCOc1cccc(CN2CC3(CCN(C(=O)c4ccnc(Cl)c4)CC3)OC2=O)c1
InChIInChI=1S/C21H22ClN3O4/c1-28-17-4-2-3-15(11-17)13-25-14-21(29-20(25)27)6-9-24(10-7-21)19(26)16-5-8-23-18(22)12-16/h2-5,8,11-12H,6-7,9-10,13-14H2,1H3
InChIKeyMXZVFVHAUXFEIZ-UHFFFAOYSA-N
MW415.88 g/mol
LogP3.37
Rot. Bonds4

About 8-(2-chloropyridine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-(2-chloropyridine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 87197789) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is 8-(2-chloropyridine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-(2-chloropyridine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID87197789
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC Name8-(2-chloropyridine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCOc1cccc(CN2CC3(CCN(C(=O)c4ccnc(Cl)c4)CC3)OC2=O)c1
InChIInChI=1S/C21H22ClN3O4/c1-28-17-4-2-3-15(11-17)13-25-14-21(29-20(25)27)6-9-24(10-7-21)19(26)16-5-8-23-18(22)12-16/h2-5,8,11-12H,6-7,9-10,13-14H2,1H3
InChIKeyMXZVFVHAUXFEIZ-UHFFFAOYSA-N
XLogP3.37
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-fluorophenyl)methyl]-8-(3-methoxybenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66901933
8-(3-bromobenzoyl)-3-[(4-tert-butylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66902134
3-[(3,4-difluorophenyl)methyl]-N-(3-methoxyphenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
CID 15942086
3-[(3-bromophenyl)methyl]-8-(4-propylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 11992700
4-[[8-(3,4-dichlorobenzoyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile
CID 66902239
(5S)-2-[(3-methoxyphenyl)methyl]-7-(pyridazine-4-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97373946
(5R)-2-[(3-methoxyphenyl)methyl]-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97373943
8-[2-(3-chlorophenoxy)acetyl]-3-[(3,4-difluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66901759
(5S)-3-benzyl-9-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 124961420
(5S)-2-[(3-methoxyphenyl)methyl]-7-(pyridine-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97373948
3-[(3,4-dichlorophenyl)methyl]-8-[4-(5-methyltetrazol-1-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 44536542
3-benzyl-8-(2,3-difluoro-4-methylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 66901855

Frequently Asked Questions

What is the IUPAC name of 8-(2-chloropyridine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-(2-chloropyridine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 87197789) is 8-(2-chloropyridine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-(2-chloropyridine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-(2-chloropyridine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is COc1cccc(CN2CC3(CCN(C(=O)c4ccnc(Cl)c4)CC3)OC2=O)c1.
What is the InChIKey of 8-(2-chloropyridine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is MXZVFVHAUXFEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4/c1-28-17-4-2-3-15(11-17)13-25-14-21(29-20(25)27)6-9-24(10-7-21)19(26)16-5-8-23-18(22)12-16/h2-5,8,11-12H,6-7,9-10,13-14H2,1H3.
What are the key properties of 8-(2-chloropyridine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-(2-chloropyridine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 415.88 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloropyridine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 87197789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).