(3,5-dichlorophenyl)-[(1R)-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone

C23H24Cl2N2O — CID 146498026

IUPAC(3,5-dichlorophenyl)-[(1R)-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone
SMILESO=C(c1cc(Cl)cc(Cl)c1)N1CC[C@@H]2CC1c1cc(N3CCCCC3)ccc12
InChIInChI=1S/C23H24Cl2N2O/c24-17-10-16(11-18(25)13-17)23(28)27-9-6-15-12-22(27)21-14-19(4-5-20(15)21)26-7-2-1-3-8-26/h4-5,10-11,13-15,22H,1-3,6-9,12H2/t15-,22?/m1/s1
InChIKeyHIOAILCNYOLLTD-JGHKVMFLSA-N
MW415.36 g/mol
LogP6.06
Rot. Bonds2

About (3,5-dichlorophenyl)-[(1R)-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone

(3,5-dichlorophenyl)-[(1R)-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone (PubChem CID 146498026) has the molecular formula C23H24Cl2N2O and a molecular weight of 415.36 g/mol. Its IUPAC name is (3,5-dichlorophenyl)-[(1R)-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone.

Molecular Properties

Compound Name(3,5-dichlorophenyl)-[(1R)-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone
PubChem CID146498026
Molecular FormulaC23H24Cl2N2O
Molecular Weight415.36 g/mol
Exact Mass414.13
IUPAC Name(3,5-dichlorophenyl)-[(1R)-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone
SMILESO=C(c1cc(Cl)cc(Cl)c1)N1CC[C@@H]2CC1c1cc(N3CCCCC3)ccc12
InChIInChI=1S/C23H24Cl2N2O/c24-17-10-16(11-18(25)13-17)23(28)27-9-6-15-12-22(27)21-14-19(4-5-20(15)21)26-7-2-1-3-8-26/h4-5,10-11,13-15,22H,1-3,6-9,12H2/t15-,22?/m1/s1
InChIKeyHIOAILCNYOLLTD-JGHKVMFLSA-N
XLogP6.06
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.36
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3,5-dichlorophenyl)-[(1R)-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone with MolForge

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Related Compounds

cyclohexyl-[(8R)-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone
CID 122578144
(3-chlorophenyl)-[(8R)-5-(4-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone
CID 122577984
cyclohexylmethyl (8S)-5-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 129067822
cyclobutylmethyl (1S)-5-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 129067883
benzyl (1R)-5-(4-cyclohexylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 129067811
benzyl (1R,8S)-5-(4-cyclobutylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 177370934
benzyl (1R,8S)-5-[4-(3-fluoropropyl)-1,4-diazepan-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 177370954
[2-(bromomethyl)azepan-1-yl]-(3,5-dichlorophenyl)methanone
CID 116639616
benzyl (1S,8R)-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 175961281
1-(3,5-dichlorobenzoyl)piperidine-3-carboxylic acid
CID 16774326
1-(3-chlorophenyl)azonane
CID 145391535
(E)-1-[(1R,8S)-5-[4-(3-fluoropropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]-3-phenylprop-2-en-1-one
CID 177370951

Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl)-[(1R)-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone?
The IUPAC name of (3,5-dichlorophenyl)-[(1R)-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone (CID 146498026) is (3,5-dichlorophenyl)-[(1R)-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone.
What is the SMILES notation for (3,5-dichlorophenyl)-[(1R)-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone?
The canonical SMILES for (3,5-dichlorophenyl)-[(1R)-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone is O=C(c1cc(Cl)cc(Cl)c1)N1CC[C@@H]2CC1c1cc(N3CCCCC3)ccc12.
What is the InChIKey of (3,5-dichlorophenyl)-[(1R)-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone?
The InChIKey is HIOAILCNYOLLTD-JGHKVMFLSA-N. The full InChI is InChI=1S/C23H24Cl2N2O/c24-17-10-16(11-18(25)13-17)23(28)27-9-6-15-12-22(27)21-14-19(4-5-20(15)21)26-7-2-1-3-8-26/h4-5,10-11,13-15,22H,1-3,6-9,12H2/t15-,22?/m1/s1.
What are the key properties of (3,5-dichlorophenyl)-[(1R)-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone?
(3,5-dichlorophenyl)-[(1R)-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone has a molecular weight of 415.36 g/mol, XLogP of 6.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl)-[(1R)-5-piperidin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone is sourced from PubChem (CID 146498026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).