[4-[(3S)-4-benzhydryl-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone

C33H41N3O — CID 10163740

IUPAC[4-[(3S)-4-benzhydryl-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
SMILESCc1cccc(C)c1C(=O)N1CCC(C)(N2CCN(C(c3ccccc3)c3ccccc3)[C@@H](C)C2)CC1
InChIInChI=1S/C33H41N3O/c1-25-12-11-13-26(2)30(25)32(37)34-20-18-33(4,19-21-34)35-22-23-36(27(3)24-35)31(28-14-7-5-8-15-28)29-16-9-6-10-17-29/h5-17,27,31H,18-24H2,1-4H3/t27-/m0/s1
InChIKeyQJGGZTLKITVNMS-MHZLTWQESA-N
MW495.71 g/mol
LogP6.09
Rot. Bonds5

About [4-[(3S)-4-benzhydryl-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone

[4-[(3S)-4-benzhydryl-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone (PubChem CID 10163740) has the molecular formula C33H41N3O and a molecular weight of 495.71 g/mol. Its IUPAC name is [4-[(3S)-4-benzhydryl-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone.

Molecular Properties

Compound Name[4-[(3S)-4-benzhydryl-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
PubChem CID10163740
Molecular FormulaC33H41N3O
Molecular Weight495.71 g/mol
Exact Mass495.32
IUPAC Name[4-[(3S)-4-benzhydryl-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
SMILESCc1cccc(C)c1C(=O)N1CCC(C)(N2CCN(C(c3ccccc3)c3ccccc3)[C@@H](C)C2)CC1
InChIInChI=1S/C33H41N3O/c1-25-12-11-13-26(2)30(25)32(37)34-20-18-33(4,19-21-34)35-22-23-36(27(3)24-35)31(28-14-7-5-8-15-28)29-16-9-6-10-17-29/h5-17,27,31H,18-24H2,1-4H3/t27-/m0/s1
InChIKeyQJGGZTLKITVNMS-MHZLTWQESA-N
XLogP6.09
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.71
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2,6-dimethylphenyl)-[4-methyl-4-[3-methyl-4-(1-pyridin-4-ylethyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 21336262
(2,6-dimethylphenyl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-pyridin-4-ylethyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 10296634
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(R)-phenyl(piperidin-3-yl)methyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 10413811
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(S)-(1-methylsulfonylpiperidin-4-yl)-phenylmethyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 122408954
(4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(R)-(1-ethylsulfonylpiperidin-4-yl)-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone
CID 10121394
[4-[(3S)-4-[(R)-(1-cyclopropylsulfonylpiperidin-4-yl)-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
CID 10145558
[4-[4-[(4-bromophenyl)-hydroxymethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
CID 511298
(2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[(3S)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 175262574
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1-methylsulfonylpiperidin-3-yl)-phenylmethyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 10460909
(2,6-dimethylphenyl)-[4-[(3S)-4-[1-(4-imidazol-1-ylphenyl)cyclopropyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone
CID 142025893
(4,6-dimethylpyrimidin-5-yl)-[4-[4-[(3-fluorophenyl)-pyrrolidin-3-ylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone
CID 142913154
(2,6-dichloro-4-methylphenyl)-[4-methyl-4-[3-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 21336251

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-4-benzhydryl-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone?
The IUPAC name of [4-[(3S)-4-benzhydryl-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone (CID 10163740) is [4-[(3S)-4-benzhydryl-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone.
What is the SMILES notation for [4-[(3S)-4-benzhydryl-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone?
The canonical SMILES for [4-[(3S)-4-benzhydryl-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone is Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCN(C(c3ccccc3)c3ccccc3)[C@@H](C)C2)CC1.
What is the InChIKey of [4-[(3S)-4-benzhydryl-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone?
The InChIKey is QJGGZTLKITVNMS-MHZLTWQESA-N. The full InChI is InChI=1S/C33H41N3O/c1-25-12-11-13-26(2)30(25)32(37)34-20-18-33(4,19-21-34)35-22-23-36(27(3)24-35)31(28-14-7-5-8-15-28)29-16-9-6-10-17-29/h5-17,27,31H,18-24H2,1-4H3/t27-/m0/s1.
What are the key properties of [4-[(3S)-4-benzhydryl-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone?
[4-[(3S)-4-benzhydryl-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone has a molecular weight of 495.71 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-4-benzhydryl-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone is sourced from PubChem (CID 10163740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).