[4,7-diacetyloxy-10-[(2,6-dichlorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl] acetate

C21H30Cl2N4O6 — CID 157330337

IUPAC[4,7-diacetyloxy-10-[(2,6-dichlorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl] acetate
SMILESCC(=O)ON1CCN(Cc2c(Cl)cccc2Cl)CCN(OC(C)=O)CCN(OC(C)=O)CC1
InChIInChI=1S/C21H30Cl2N4O6/c1-16(28)31-25-9-7-24(15-19-20(22)5-4-6-21(19)23)8-10-26(32-17(2)29)12-14-27(13-11-25)33-18(3)30/h4-6H,7-15H2,1-3H3
InChIKeyBFFDMIXVDHMTAM-UHFFFAOYSA-N
MW505.40 g/mol
LogP2.15
Rot. Bonds5

About [4,7-diacetyloxy-10-[(2,6-dichlorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl] acetate

[4,7-diacetyloxy-10-[(2,6-dichlorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl] acetate (PubChem CID 157330337) has the molecular formula C21H30Cl2N4O6 and a molecular weight of 505.40 g/mol. Its IUPAC name is [4,7-diacetyloxy-10-[(2,6-dichlorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl] acetate.

Molecular Properties

Compound Name[4,7-diacetyloxy-10-[(2,6-dichlorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl] acetate
PubChem CID157330337
Molecular FormulaC21H30Cl2N4O6
Molecular Weight505.40 g/mol
Exact Mass504.15
IUPAC Name[4,7-diacetyloxy-10-[(2,6-dichlorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl] acetate
SMILESCC(=O)ON1CCN(Cc2c(Cl)cccc2Cl)CCN(OC(C)=O)CCN(OC(C)=O)CC1
InChIInChI=1S/C21H30Cl2N4O6/c1-16(28)31-25-9-7-24(15-19-20(22)5-4-6-21(19)23)8-10-26(32-17(2)29)12-14-27(13-11-25)33-18(3)30/h4-6H,7-15H2,1-3H3
InChIKeyBFFDMIXVDHMTAM-UHFFFAOYSA-N
XLogP2.15
TPSA91.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.40
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [4,7-diacetyloxy-10-[(2,6-dichlorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]phenyl]ethanone
CID 1376472
1-[(2,6-dichlorophenyl)methyl]azepane
CID 22198064
1-[(4-chlorophenyl)methyl]-4-[(2,6-dichlorophenyl)methyl]piperazine
CID 22195537
4-[(2,6-dichlorophenyl)methyl]piperazine-1-sulfonamide
CID 47147117
2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 22195587
3-[4-[(2-chloro-6-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
CID 104818946
1-[(2,6-dichlorophenyl)methyl]piperazine
CID 770796
1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
CID 19527458
(2-bromophenyl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19327543
1-[(2,6-dichlorophenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine
CID 22195536
1-[(2,6-dichlorophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine
CID 22195001
(4-chloro-1,3-dimethylpyrazol-5-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19478940

Frequently Asked Questions

What is the IUPAC name of [4,7-diacetyloxy-10-[(2,6-dichlorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl] acetate?
The IUPAC name of [4,7-diacetyloxy-10-[(2,6-dichlorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl] acetate (CID 157330337) is [4,7-diacetyloxy-10-[(2,6-dichlorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl] acetate.
What is the SMILES notation for [4,7-diacetyloxy-10-[(2,6-dichlorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl] acetate?
The canonical SMILES for [4,7-diacetyloxy-10-[(2,6-dichlorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl] acetate is CC(=O)ON1CCN(Cc2c(Cl)cccc2Cl)CCN(OC(C)=O)CCN(OC(C)=O)CC1.
What is the InChIKey of [4,7-diacetyloxy-10-[(2,6-dichlorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl] acetate?
The InChIKey is BFFDMIXVDHMTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30Cl2N4O6/c1-16(28)31-25-9-7-24(15-19-20(22)5-4-6-21(19)23)8-10-26(32-17(2)29)12-14-27(13-11-25)33-18(3)30/h4-6H,7-15H2,1-3H3.
What are the key properties of [4,7-diacetyloxy-10-[(2,6-dichlorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl] acetate?
[4,7-diacetyloxy-10-[(2,6-dichlorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl] acetate has a molecular weight of 505.40 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4,7-diacetyloxy-10-[(2,6-dichlorophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl] acetate is sourced from PubChem (CID 157330337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).