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

C34H43N3O — CID 173119869

IUPAC[(3R,4R,5S)-4-(2,3-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-5-phenylpiperidin-3-yl]-phenylmethanone
SMILESCc1cccc([C@H]2[C@@H](C(=O)c3ccccc3)CN(CCCN3CCN(C)CC3)C[C@@H]2c2ccccc2)c1C
InChIInChI=1S/C34H43N3O/c1-26-12-10-17-30(27(26)2)33-31(28-13-6-4-7-14-28)24-37(19-11-18-36-22-20-35(3)21-23-36)25-32(33)34(38)29-15-8-5-9-16-29/h4-10,12-17,31-33H,11,18-25H2,1-3H3/t31-,32+,33-/m1/s1
InChIKeyIRQDLJJTIDUDER-XKKJXBDVSA-N
MW509.74 g/mol
LogP5.62
Rot. Bonds8

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

[(3R,4R,5S)-4-(2,3-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-5-phenylpiperidin-3-yl]-phenylmethanone (PubChem CID 173119869) has the molecular formula C34H43N3O and a molecular weight of 509.74 g/mol. Its IUPAC name is [(3R,4R,5S)-4-(2,3-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-5-phenylpiperidin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R,4R,5S)-4-(2,3-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-5-phenylpiperidin-3-yl]-phenylmethanone
PubChem CID173119869
Molecular FormulaC34H43N3O
Molecular Weight509.74 g/mol
Exact Mass509.34
IUPAC Name[(3R,4R,5S)-4-(2,3-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-5-phenylpiperidin-3-yl]-phenylmethanone
SMILESCc1cccc([C@H]2[C@@H](C(=O)c3ccccc3)CN(CCCN3CCN(C)CC3)C[C@@H]2c2ccccc2)c1C
InChIInChI=1S/C34H43N3O/c1-26-12-10-17-30(27(26)2)33-31(28-13-6-4-7-14-28)24-37(19-11-18-36-22-20-35(3)21-23-36)25-32(33)34(38)29-15-8-5-9-16-29/h4-10,12-17,31-33H,11,18-25H2,1-3H3/t31-,32+,33-/m1/s1
InChIKeyIRQDLJJTIDUDER-XKKJXBDVSA-N
XLogP5.62
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.74
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S)-4-(2,3-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-5-phenylpiperidin-3-yl]-phenylmethanone?
The IUPAC name of [(3R,4R,5S)-4-(2,3-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-5-phenylpiperidin-3-yl]-phenylmethanone (CID 173119869) is [(3R,4R,5S)-4-(2,3-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-5-phenylpiperidin-3-yl]-phenylmethanone.
What is the SMILES notation for [(3R,4R,5S)-4-(2,3-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-5-phenylpiperidin-3-yl]-phenylmethanone?
The canonical SMILES for [(3R,4R,5S)-4-(2,3-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-5-phenylpiperidin-3-yl]-phenylmethanone is Cc1cccc([C@H]2[C@@H](C(=O)c3ccccc3)CN(CCCN3CCN(C)CC3)C[C@@H]2c2ccccc2)c1C.
What is the InChIKey of [(3R,4R,5S)-4-(2,3-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-5-phenylpiperidin-3-yl]-phenylmethanone?
The InChIKey is IRQDLJJTIDUDER-XKKJXBDVSA-N. The full InChI is InChI=1S/C34H43N3O/c1-26-12-10-17-30(27(26)2)33-31(28-13-6-4-7-14-28)24-37(19-11-18-36-22-20-35(3)21-23-36)25-32(33)34(38)29-15-8-5-9-16-29/h4-10,12-17,31-33H,11,18-25H2,1-3H3/t31-,32+,33-/m1/s1.
What are the key properties of [(3R,4R,5S)-4-(2,3-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-5-phenylpiperidin-3-yl]-phenylmethanone?
[(3R,4R,5S)-4-(2,3-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-5-phenylpiperidin-3-yl]-phenylmethanone has a molecular weight of 509.74 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S)-4-(2,3-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-5-phenylpiperidin-3-yl]-phenylmethanone is sourced from PubChem (CID 173119869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).