2-chloro-4-[1-[2-(2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-N,N-dimethylbenzamide

C29H36ClN3O3 — CID 167605053

IUPAC2-chloro-4-[1-[2-(2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(C2CCN(C3CC4(C3)CN(C(=O)C(C)(O)c3ccccc3)C4)CC2)cc1Cl
InChIInChI=1S/C29H36ClN3O3/c1-28(36,22-7-5-4-6-8-22)27(35)33-18-29(19-33)16-23(17-29)32-13-11-20(12-14-32)21-9-10-24(25(30)15-21)26(34)31(2)3/h4-10,15,20,23,36H,11-14,16-19H2,1-3H3
InChIKeyKGPIRENPCQAPQB-UHFFFAOYSA-N
MW510.08 g/mol
LogP4.12
Rot. Bonds5

About 2-chloro-4-[1-[2-(2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-N,N-dimethylbenzamide

2-chloro-4-[1-[2-(2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-N,N-dimethylbenzamide (PubChem CID 167605053) has the molecular formula C29H36ClN3O3 and a molecular weight of 510.08 g/mol. Its IUPAC name is 2-chloro-4-[1-[2-(2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[1-[2-(2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-N,N-dimethylbenzamide
PubChem CID167605053
Molecular FormulaC29H36ClN3O3
Molecular Weight510.08 g/mol
Exact Mass509.24
IUPAC Name2-chloro-4-[1-[2-(2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(C2CCN(C3CC4(C3)CN(C(=O)C(C)(O)c3ccccc3)C4)CC2)cc1Cl
InChIInChI=1S/C29H36ClN3O3/c1-28(36,22-7-5-4-6-8-22)27(35)33-18-29(19-33)16-23(17-29)32-13-11-20(12-14-32)21-9-10-24(25(30)15-21)26(34)31(2)3/h4-10,15,20,23,36H,11-14,16-19H2,1-3H3
InChIKeyKGPIRENPCQAPQB-UHFFFAOYSA-N
XLogP4.12
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.08
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[1-[2-(2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-N,N-dimethylbenzenesulfonamide
CID 167678957
2-chloro-N,N-dimethyl-4-[4-[2-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzamide;sulfane
CID 167539037
2-chloro-4-[1-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]benzaldehyde
CID 166085058
2-chloro-N,N-dimethyl-4-[[1-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]azetidin-3-yl]amino]benzamide
CID 166030815
2-chloro-4-[4-[1-[(2R)-2-hydroxy-2-phenylpropanoyl]piperidin-4-yl]butoxy]-N,N-dimethylbenzamide
CID 155024329
N,N,2-trimethyl-4-[4-[2-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzamide
CID 167665329
2-chloro-4-[[1-[1-[(2S)-2-hydroxy-2-(3-methylphenyl)propanoyl]piperidin-4-yl]azetidin-3-yl]amino]-N,N-dimethylbenzamide
CID 167619136
tert-butyl 6-[3-[3-chloro-4-(dimethylcarbamoyl)anilino]azetidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166030591
2-chloro-4-[4-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzaldehyde;N,N-dimethylmethanamine
CID 166085207
2-chloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]piperidin-1-yl]benzamide
CID 135360512
2-chloro-N,N-dimethyl-4-[4-[[1-(2-methyl-2-phenylpropanoyl)piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 129189006
2-chloro-N,N-dimethyl-4-[4-[1-(3,3,3-trifluoro-2-methyl-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzamide
CID 135360676

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-[2-(2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-N,N-dimethylbenzamide?
The IUPAC name of 2-chloro-4-[1-[2-(2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-N,N-dimethylbenzamide (CID 167605053) is 2-chloro-4-[1-[2-(2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-chloro-4-[1-[2-(2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 2-chloro-4-[1-[2-(2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(C2CCN(C3CC4(C3)CN(C(=O)C(C)(O)c3ccccc3)C4)CC2)cc1Cl.
What is the InChIKey of 2-chloro-4-[1-[2-(2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-N,N-dimethylbenzamide?
The InChIKey is KGPIRENPCQAPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN3O3/c1-28(36,22-7-5-4-6-8-22)27(35)33-18-29(19-33)16-23(17-29)32-13-11-20(12-14-32)21-9-10-24(25(30)15-21)26(34)31(2)3/h4-10,15,20,23,36H,11-14,16-19H2,1-3H3.
What are the key properties of 2-chloro-4-[1-[2-(2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-N,N-dimethylbenzamide?
2-chloro-4-[1-[2-(2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-N,N-dimethylbenzamide has a molecular weight of 510.08 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-[2-(2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 167605053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).