benzyl 2-[3-[6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl]propyl]-7-azaspiro[3.5]nonane-7-carboxylate

C27H34ClN3O3 — CID 158773739

IUPACbenzyl 2-[3-[6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl]propyl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCN(C)C(=O)c1ccc(CCCC2CC3(CCN(C(=O)OCc4ccccc4)CC3)C2)nc1Cl
InChIInChI=1S/C27H34ClN3O3/c1-30(2)25(32)23-12-11-22(29-24(23)28)10-6-9-21-17-27(18-21)13-15-31(16-14-27)26(33)34-19-20-7-4-3-5-8-20/h3-5,7-8,11-12,21H,6,9-10,13-19H2,1-2H3
InChIKeyRQHWVNYOMYENNJ-UHFFFAOYSA-N
MW484.04 g/mol
LogP5.59
Rot. Bonds7

About benzyl 2-[3-[6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl]propyl]-7-azaspiro[3.5]nonane-7-carboxylate

benzyl 2-[3-[6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl]propyl]-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 158773739) has the molecular formula C27H34ClN3O3 and a molecular weight of 484.04 g/mol. Its IUPAC name is benzyl 2-[3-[6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl]propyl]-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[3-[6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl]propyl]-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID158773739
Molecular FormulaC27H34ClN3O3
Molecular Weight484.04 g/mol
Exact Mass483.23
IUPAC Namebenzyl 2-[3-[6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl]propyl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCN(C)C(=O)c1ccc(CCCC2CC3(CCN(C(=O)OCc4ccccc4)CC3)C2)nc1Cl
InChIInChI=1S/C27H34ClN3O3/c1-30(2)25(32)23-12-11-22(29-24(23)28)10-6-9-21-17-27(18-21)13-15-31(16-14-27)26(33)34-19-20-7-4-3-5-8-20/h3-5,7-8,11-12,21H,6,9-10,13-19H2,1-2H3
InChIKeyRQHWVNYOMYENNJ-UHFFFAOYSA-N
XLogP5.59
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.04
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-(2-hydroxyethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 142324856
benzyl 2-(hydroxymethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 135393412
benzyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 153291098
benzyl 2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]ethyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 142324864
benzyl 4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-4,4-difluorobutyl]piperidine-1-carboxylate
CID 154017618
benzyl 2-amino-6-azaspiro[2.5]octane-6-carboxylate
CID 71302045
benzyl 2-methylsulfonyloxy-7-azaspiro[3.5]nonane-7-carboxylate
CID 86748633
benzyl 4-[[1-[3-chloro-4-(dimethylcarbamoyl)phenyl]-4-methylpiperidin-4-yl]methyl]piperidine-1-carboxylate
CID 129188995
4-(methylamino)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 70380008
benzyl 8-(bromomethyl)-2-azaspiro[4.4]nonane-2-carboxylate
CID 71650616
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl (2S,3R)-2-amino-5-azaspiro[2.4]heptane-5-carboxylate
CID 97294914

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-[6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl]propyl]-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of benzyl 2-[3-[6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl]propyl]-7-azaspiro[3.5]nonane-7-carboxylate (CID 158773739) is benzyl 2-[3-[6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl]propyl]-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for benzyl 2-[3-[6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl]propyl]-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for benzyl 2-[3-[6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl]propyl]-7-azaspiro[3.5]nonane-7-carboxylate is CN(C)C(=O)c1ccc(CCCC2CC3(CCN(C(=O)OCc4ccccc4)CC3)C2)nc1Cl.
What is the InChIKey of benzyl 2-[3-[6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl]propyl]-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is RQHWVNYOMYENNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O3/c1-30(2)25(32)23-12-11-22(29-24(23)28)10-6-9-21-17-27(18-21)13-15-31(16-14-27)26(33)34-19-20-7-4-3-5-8-20/h3-5,7-8,11-12,21H,6,9-10,13-19H2,1-2H3.
What are the key properties of benzyl 2-[3-[6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl]propyl]-7-azaspiro[3.5]nonane-7-carboxylate?
benzyl 2-[3-[6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl]propyl]-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 484.04 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-[6-chloro-5-(dimethylcarbamoyl)-2-pyridinyl]propyl]-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 158773739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).