(2,6-dimethylphenyl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-pyridin-4-ylethyl]piperazin-1-yl]piperidin-1-yl]methanone

C27H38N4O — CID 10296634

IUPAC(2,6-dimethylphenyl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-pyridin-4-ylethyl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESCc1cccc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccncc3)[C@@H](C)C2)CC1
InChIInChI=1S/C27H38N4O/c1-20-7-6-8-21(2)25(20)26(32)29-15-11-27(5,12-16-29)30-17-18-31(22(3)19-30)23(4)24-9-13-28-14-10-24/h6-10,13-14,22-23H,11-12,15-19H2,1-5H3/t22-,23-/m0/s1
InChIKeyVGJPEKPHAOUXNX-GOTSBHOMSA-N
MW434.63 g/mol
LogP4.46
Rot. Bonds4

About (2,6-dimethylphenyl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-pyridin-4-ylethyl]piperazin-1-yl]piperidin-1-yl]methanone

(2,6-dimethylphenyl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-pyridin-4-ylethyl]piperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 10296634) has the molecular formula C27H38N4O and a molecular weight of 434.63 g/mol. Its IUPAC name is (2,6-dimethylphenyl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-pyridin-4-ylethyl]piperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-dimethylphenyl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-pyridin-4-ylethyl]piperazin-1-yl]piperidin-1-yl]methanone
PubChem CID10296634
Molecular FormulaC27H38N4O
Molecular Weight434.63 g/mol
Exact Mass434.30
IUPAC Name(2,6-dimethylphenyl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-pyridin-4-ylethyl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESCc1cccc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccncc3)[C@@H](C)C2)CC1
InChIInChI=1S/C27H38N4O/c1-20-7-6-8-21(2)25(20)26(32)29-15-11-27(5,12-16-29)30-17-18-31(22(3)19-30)23(4)24-9-13-28-14-10-24/h6-10,13-14,22-23H,11-12,15-19H2,1-5H3/t22-,23-/m0/s1
InChIKeyVGJPEKPHAOUXNX-GOTSBHOMSA-N
XLogP4.46
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.63
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-pyridin-4-ylethyl]piperazin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (2,6-dimethylphenyl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-pyridin-4-ylethyl]piperazin-1-yl]piperidin-1-yl]methanone (CID 10296634) is (2,6-dimethylphenyl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-pyridin-4-ylethyl]piperazin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2,6-dimethylphenyl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-pyridin-4-ylethyl]piperazin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2,6-dimethylphenyl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-pyridin-4-ylethyl]piperazin-1-yl]piperidin-1-yl]methanone is Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](C)c3ccncc3)[C@@H](C)C2)CC1.
What is the InChIKey of (2,6-dimethylphenyl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-pyridin-4-ylethyl]piperazin-1-yl]piperidin-1-yl]methanone?
The InChIKey is VGJPEKPHAOUXNX-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H38N4O/c1-20-7-6-8-21(2)25(20)26(32)29-15-11-27(5,12-16-29)30-17-18-31(22(3)19-30)23(4)24-9-13-28-14-10-24/h6-10,13-14,22-23H,11-12,15-19H2,1-5H3/t22-,23-/m0/s1.
What are the key properties of (2,6-dimethylphenyl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-pyridin-4-ylethyl]piperazin-1-yl]piperidin-1-yl]methanone?
(2,6-dimethylphenyl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-pyridin-4-ylethyl]piperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 434.63 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-pyridin-4-ylethyl]piperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 10296634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).