(10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl chloride

C21H24ClN3O2 — CID 167460442

IUPAC(10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl chloride
SMILESO=C(Cl)N1CC[C@@H](Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIInChI=1S/C21H24ClN3O2/c22-20(27)24-11-8-17(21(14-24)9-4-5-10-21)13-25-15-23-18(12-19(25)26)16-6-2-1-3-7-16/h1-3,6-7,12,15,17H,4-5,8-11,13-14H2/t17-/m0/s1
InChIKeyCZMKWYANKJUSKC-KRWDZBQOSA-N
MW385.90 g/mol
LogP4.15
Rot. Bonds3

About (10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl chloride

(10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl chloride (PubChem CID 167460442) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is (10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl chloride.

Molecular Properties

Compound Name(10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl chloride
PubChem CID167460442
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC Name(10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl chloride
SMILESO=C(Cl)N1CC[C@@H](Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIInChI=1S/C21H24ClN3O2/c22-20(27)24-11-8-17(21(14-24)9-4-5-10-21)13-25-15-23-18(12-19(25)26)16-6-2-1-3-7-16/h1-3,6-7,12,15,17H,4-5,8-11,13-14H2/t17-/m0/s1
InChIKeyCZMKWYANKJUSKC-KRWDZBQOSA-N
XLogP4.15
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

6-phenyl-3-[[7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrimidin-4-one
CID 165142087
1-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidine-4-carboxylic acid
CID 175786560
2-[methyl-[(2S,4R)-1-[(10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]amino]acetic acid
CID 175786694
N-[(2S,4R)-1-[(10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]-2-phenylpiperidin-4-yl]propanamide
CID 175835547
3-(3,5-difluorophenyl)-4-[10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl]piperazine-1-carboxylic acid
CID 175786686
3-[[7-[(2R)-2-(3,5-difluorophenyl)piperazine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
CID 165141762
3-[[(10R)-7-[(4R)-2-(3,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
CID 167460332
3-[[(10R)-7-[(2S,4R)-2-(3-fluorophenyl)-4-(methylamino)piperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one
CID 165142209
3-[[(10R)-7-[(2S)-4-[(2-cyclopropyl-2-oxoethyl)amino]-2-phenylpiperidine-1-carbonyl]-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenylpyrimidin-4-one;nickel
CID 167460293
tert-butyl (10S)-10-[[4-(2-methylphenyl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carboxylate
CID 170560965
tert-butyl 10-[[4-(2-methoxyphenyl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carboxylate
CID 167460228
tert-butyl 10-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate
CID 165142216

Frequently Asked Questions

What is the IUPAC name of (10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl chloride?
The IUPAC name of (10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl chloride (CID 167460442) is (10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl chloride.
What is the SMILES notation for (10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl chloride?
The canonical SMILES for (10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl chloride is O=C(Cl)N1CC[C@@H](Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1.
What is the InChIKey of (10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl chloride?
The InChIKey is CZMKWYANKJUSKC-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24ClN3O2/c22-20(27)24-11-8-17(21(14-24)9-4-5-10-21)13-25-15-23-18(12-19(25)26)16-6-2-1-3-7-16/h1-3,6-7,12,15,17H,4-5,8-11,13-14H2/t17-/m0/s1.
What are the key properties of (10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl chloride?
(10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl chloride has a molecular weight of 385.90 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carbonyl chloride is sourced from PubChem (CID 167460442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).