6,7-dichloro-4-[4-methyl-2-(pyrrolidin-1-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one

C21H27Cl2N3O2 — CID 15730180

IUPAC6,7-dichloro-4-[4-methyl-2-(pyrrolidin-1-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCN1CCN(C(=O)C2CCC(=O)c3cc(Cl)c(Cl)cc32)C(CN2CCCC2)C1
InChIInChI=1S/C21H27Cl2N3O2/c1-24-8-9-26(14(12-24)13-25-6-2-3-7-25)21(28)15-4-5-20(27)17-11-19(23)18(22)10-16(15)17/h10-11,14-15H,2-9,12-13H2,1H3
InChIKeyNNCSBBJIONDQIV-UHFFFAOYSA-N
MW424.37 g/mol
LogP3.29
Rot. Bonds3

About 6,7-dichloro-4-[4-methyl-2-(pyrrolidin-1-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one

6,7-dichloro-4-[4-methyl-2-(pyrrolidin-1-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 15730180) has the molecular formula C21H27Cl2N3O2 and a molecular weight of 424.37 g/mol. Its IUPAC name is 6,7-dichloro-4-[4-methyl-2-(pyrrolidin-1-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name6,7-dichloro-4-[4-methyl-2-(pyrrolidin-1-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID15730180
Molecular FormulaC21H27Cl2N3O2
Molecular Weight424.37 g/mol
Exact Mass423.15
IUPAC Name6,7-dichloro-4-[4-methyl-2-(pyrrolidin-1-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCN1CCN(C(=O)C2CCC(=O)c3cc(Cl)c(Cl)cc32)C(CN2CCCC2)C1
InChIInChI=1S/C21H27Cl2N3O2/c1-24-8-9-26(14(12-24)13-25-6-2-3-7-25)21(28)15-4-5-20(27)17-11-19(23)18(22)10-16(15)17/h10-11,14-15H,2-9,12-13H2,1H3
InChIKeyNNCSBBJIONDQIV-UHFFFAOYSA-N
XLogP3.29
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6,7-dichloro-4-[4-methyl-2-(pyrrolidin-1-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-4-[4-methyl-2-(pyrrolidin-1-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 6,7-dichloro-4-[4-methyl-2-(pyrrolidin-1-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one (CID 15730180) is 6,7-dichloro-4-[4-methyl-2-(pyrrolidin-1-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 6,7-dichloro-4-[4-methyl-2-(pyrrolidin-1-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 6,7-dichloro-4-[4-methyl-2-(pyrrolidin-1-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one is CN1CCN(C(=O)C2CCC(=O)c3cc(Cl)c(Cl)cc32)C(CN2CCCC2)C1.
What is the InChIKey of 6,7-dichloro-4-[4-methyl-2-(pyrrolidin-1-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is NNCSBBJIONDQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2N3O2/c1-24-8-9-26(14(12-24)13-25-6-2-3-7-25)21(28)15-4-5-20(27)17-11-19(23)18(22)10-16(15)17/h10-11,14-15H,2-9,12-13H2,1H3.
What are the key properties of 6,7-dichloro-4-[4-methyl-2-(pyrrolidin-1-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one?
6,7-dichloro-4-[4-methyl-2-(pyrrolidin-1-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 424.37 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-4-[4-methyl-2-(pyrrolidin-1-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 15730180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).