[4-(3,4-dichlorophenyl)-4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-2-yl]-(2,4-dimethoxyphenyl)methanone

C33H45Cl2N3O3 — CID 67752285

IUPAC[4-(3,4-dichlorophenyl)-4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-2-yl]-(2,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)C2CC(CCN3CCC(N4CCCCC4)CC3)(c3ccc(Cl)c(Cl)c3)CCCN2)c(OC)c1
InChIInChI=1S/C33H45Cl2N3O3/c1-40-26-8-9-27(31(22-26)41-2)32(39)30-23-33(13-6-15-36-30,24-7-10-28(34)29(35)21-24)14-20-37-18-11-25(12-19-37)38-16-4-3-5-17-38/h7-10,21-22,25,30,36H,3-6,11-20,23H2,1-2H3
InChIKeyXWZJUJBBNZHISH-UHFFFAOYSA-N
MW602.65 g/mol
LogP6.61
Rot. Bonds9

About [4-(3,4-dichlorophenyl)-4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-2-yl]-(2,4-dimethoxyphenyl)methanone

[4-(3,4-dichlorophenyl)-4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-2-yl]-(2,4-dimethoxyphenyl)methanone (PubChem CID 67752285) has the molecular formula C33H45Cl2N3O3 and a molecular weight of 602.65 g/mol. Its IUPAC name is [4-(3,4-dichlorophenyl)-4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-2-yl]-(2,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(3,4-dichlorophenyl)-4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-2-yl]-(2,4-dimethoxyphenyl)methanone
PubChem CID67752285
Molecular FormulaC33H45Cl2N3O3
Molecular Weight602.65 g/mol
Exact Mass601.28
IUPAC Name[4-(3,4-dichlorophenyl)-4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-2-yl]-(2,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)C2CC(CCN3CCC(N4CCCCC4)CC3)(c3ccc(Cl)c(Cl)c3)CCCN2)c(OC)c1
InChIInChI=1S/C33H45Cl2N3O3/c1-40-26-8-9-27(31(22-26)41-2)32(39)30-23-33(13-6-15-36-30,24-7-10-28(34)29(35)21-24)14-20-37-18-11-25(12-19-37)38-16-4-3-5-17-38/h7-10,21-22,25,30,36H,3-6,11-20,23H2,1-2H3
InChIKeyXWZJUJBBNZHISH-UHFFFAOYSA-N
XLogP6.61
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.65
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 19970104
1-[(3S)-3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 67752311
1-[4-(3,4-difluorophenyl)-4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-2-yl]-2-(3-propan-2-yloxyphenyl)ethanone
CID 67752490
1-[2-[3-(3,4-dichlorophenyl)-1-(2,4-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid
CID 67562160
2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R)-3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]ethanone
CID 54336776
2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]ethanone
CID 19970066
(1-cyclobutylpiperidin-3-yl)-(2,4-dimethoxyphenyl)methanone
CID 45214819
1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
CID 54025867
1-[3-(3,4-dimethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
CID 19970142
1H-benzimidazol-2-yl-[1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]piperidin-4-yl]methanone
CID 18333229
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)piperidin-1-yl]ethanone
CID 67752340
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(3,4-diethylphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]ethanone
CID 67752337

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dichlorophenyl)-4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-2-yl]-(2,4-dimethoxyphenyl)methanone?
The IUPAC name of [4-(3,4-dichlorophenyl)-4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-2-yl]-(2,4-dimethoxyphenyl)methanone (CID 67752285) is [4-(3,4-dichlorophenyl)-4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-2-yl]-(2,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-(3,4-dichlorophenyl)-4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-2-yl]-(2,4-dimethoxyphenyl)methanone?
The canonical SMILES for [4-(3,4-dichlorophenyl)-4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-2-yl]-(2,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)C2CC(CCN3CCC(N4CCCCC4)CC3)(c3ccc(Cl)c(Cl)c3)CCCN2)c(OC)c1.
What is the InChIKey of [4-(3,4-dichlorophenyl)-4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-2-yl]-(2,4-dimethoxyphenyl)methanone?
The InChIKey is XWZJUJBBNZHISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45Cl2N3O3/c1-40-26-8-9-27(31(22-26)41-2)32(39)30-23-33(13-6-15-36-30,24-7-10-28(34)29(35)21-24)14-20-37-18-11-25(12-19-37)38-16-4-3-5-17-38/h7-10,21-22,25,30,36H,3-6,11-20,23H2,1-2H3.
What are the key properties of [4-(3,4-dichlorophenyl)-4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-2-yl]-(2,4-dimethoxyphenyl)methanone?
[4-(3,4-dichlorophenyl)-4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-2-yl]-(2,4-dimethoxyphenyl)methanone has a molecular weight of 602.65 g/mol, XLogP of 6.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dichlorophenyl)-4-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-2-yl]-(2,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 67752285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).