[(3R,5S)-5-benzoyl-4-(2,3-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]-phenylmethanone

C35H43N3O2 — CID 69186607

IUPAC[(3R,5S)-5-benzoyl-4-(2,3-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]-phenylmethanone
SMILESCc1cccc(C2[C@@H](C(=O)c3ccccc3)CN(CCCN3CCN(C)CC3)C[C@H]2C(=O)c2ccccc2)c1C
InChIInChI=1S/C35H43N3O2/c1-26-12-10-17-30(27(26)2)33-31(34(39)28-13-6-4-7-14-28)24-38(19-11-18-37-22-20-36(3)21-23-37)25-32(33)35(40)29-15-8-5-9-16-29/h4-10,12-17,31-33H,11,18-25H2,1-3H3/t31-,32+,33?
InChIKeyGVJPYTWRYCBRRP-IQHLECGASA-N
MW537.75 g/mol
LogP5.34
Rot. Bonds9

About [(3R,5S)-5-benzoyl-4-(2,3-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]-phenylmethanone

[(3R,5S)-5-benzoyl-4-(2,3-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]-phenylmethanone (PubChem CID 69186607) has the molecular formula C35H43N3O2 and a molecular weight of 537.75 g/mol. Its IUPAC name is [(3R,5S)-5-benzoyl-4-(2,3-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R,5S)-5-benzoyl-4-(2,3-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]-phenylmethanone
PubChem CID69186607
Molecular FormulaC35H43N3O2
Molecular Weight537.75 g/mol
Exact Mass537.34
IUPAC Name[(3R,5S)-5-benzoyl-4-(2,3-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]-phenylmethanone
SMILESCc1cccc(C2[C@@H](C(=O)c3ccccc3)CN(CCCN3CCN(C)CC3)C[C@H]2C(=O)c2ccccc2)c1C
InChIInChI=1S/C35H43N3O2/c1-26-12-10-17-30(27(26)2)33-31(34(39)28-13-6-4-7-14-28)24-38(19-11-18-37-22-20-36(3)21-23-37)25-32(33)35(40)29-15-8-5-9-16-29/h4-10,12-17,31-33H,11,18-25H2,1-3H3/t31-,32+,33?
InChIKeyGVJPYTWRYCBRRP-IQHLECGASA-N
XLogP5.34
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.75
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-benzoyl-4-(2,3-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]-phenylmethanone?
The IUPAC name of [(3R,5S)-5-benzoyl-4-(2,3-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]-phenylmethanone (CID 69186607) is [(3R,5S)-5-benzoyl-4-(2,3-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]-phenylmethanone.
What is the SMILES notation for [(3R,5S)-5-benzoyl-4-(2,3-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]-phenylmethanone?
The canonical SMILES for [(3R,5S)-5-benzoyl-4-(2,3-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]-phenylmethanone is Cc1cccc(C2[C@@H](C(=O)c3ccccc3)CN(CCCN3CCN(C)CC3)C[C@H]2C(=O)c2ccccc2)c1C.
What is the InChIKey of [(3R,5S)-5-benzoyl-4-(2,3-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]-phenylmethanone?
The InChIKey is GVJPYTWRYCBRRP-IQHLECGASA-N. The full InChI is InChI=1S/C35H43N3O2/c1-26-12-10-17-30(27(26)2)33-31(34(39)28-13-6-4-7-14-28)24-38(19-11-18-37-22-20-36(3)21-23-37)25-32(33)35(40)29-15-8-5-9-16-29/h4-10,12-17,31-33H,11,18-25H2,1-3H3/t31-,32+,33?.
What are the key properties of [(3R,5S)-5-benzoyl-4-(2,3-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]-phenylmethanone?
[(3R,5S)-5-benzoyl-4-(2,3-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]-phenylmethanone has a molecular weight of 537.75 g/mol, XLogP of 5.34, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-benzoyl-4-(2,3-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]-phenylmethanone is sourced from PubChem (CID 69186607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).