[6-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-2-yl]methyl acetate;hydrochloride

C26H30Cl2N4O6S — CID 66852645

IUPAC[6-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-2-yl]methyl acetate;hydrochloride
SMILESCC(=O)OCN1C=C2C(=O)N(C3CCN(C(=O)CCS(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)CN2C1.Cl
InChIInChI=1S/C26H29ClN4O6S.ClH/c1-18(32)37-17-28-14-24-26(34)31(16-30(24)15-28)22-6-9-29(10-7-22)25(33)8-11-38(35,36)23-5-3-19-12-21(27)4-2-20(19)13-23;/h2-5,12-14,22H,6-11,15-17H2,1H3;1H
InChIKeyFNXBTMYXDMTKAV-UHFFFAOYSA-N
MW597.52 g/mol
LogP2.81
Rot. Bonds7

About [6-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-2-yl]methyl acetate;hydrochloride

[6-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-2-yl]methyl acetate;hydrochloride (PubChem CID 66852645) has the molecular formula C26H30Cl2N4O6S and a molecular weight of 597.52 g/mol. Its IUPAC name is [6-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-2-yl]methyl acetate;hydrochloride.

Molecular Properties

Compound Name[6-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-2-yl]methyl acetate;hydrochloride
PubChem CID66852645
Molecular FormulaC26H30Cl2N4O6S
Molecular Weight597.52 g/mol
Exact Mass596.13
IUPAC Name[6-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-2-yl]methyl acetate;hydrochloride
SMILESCC(=O)OCN1C=C2C(=O)N(C3CCN(C(=O)CCS(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)CN2C1.Cl
InChIInChI=1S/C26H29ClN4O6S.ClH/c1-18(32)37-17-28-14-24-26(34)31(16-30(24)15-28)22-6-9-29(10-7-22)25(33)8-11-38(35,36)23-5-3-19-12-21(27)4-2-20(19)13-23;/h2-5,12-14,22H,6-11,15-17H2,1H3;1H
InChIKeyFNXBTMYXDMTKAV-UHFFFAOYSA-N
XLogP2.81
TPSA107.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.52
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [6-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-2-yl]methyl acetate;hydrochloride 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-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-2-yl]methyl acetate;hydrochloride?
The IUPAC name of [6-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-2-yl]methyl acetate;hydrochloride (CID 66852645) is [6-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-2-yl]methyl acetate;hydrochloride.
What is the SMILES notation for [6-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-2-yl]methyl acetate;hydrochloride?
The canonical SMILES for [6-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-2-yl]methyl acetate;hydrochloride is CC(=O)OCN1C=C2C(=O)N(C3CCN(C(=O)CCS(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)CN2C1.Cl.
What is the InChIKey of [6-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-2-yl]methyl acetate;hydrochloride?
The InChIKey is FNXBTMYXDMTKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O6S.ClH/c1-18(32)37-17-28-14-24-26(34)31(16-30(24)15-28)22-6-9-29(10-7-22)25(33)8-11-38(35,36)23-5-3-19-12-21(27)4-2-20(19)13-23;/h2-5,12-14,22H,6-11,15-17H2,1H3;1H.
What are the key properties of [6-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-2-yl]methyl acetate;hydrochloride?
[6-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-2-yl]methyl acetate;hydrochloride has a molecular weight of 597.52 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[1-[3-(6-chloronaphthalen-2-yl)sulfonylpropanoyl]piperidin-4-yl]-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-2-yl]methyl acetate;hydrochloride is sourced from PubChem (CID 66852645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).