(3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[methyl-[(3-methyl-1H-indol-2-yl)methyl]amino]methyl]piperidin-2-one

C22H33N3O2 — CID 95194355

IUPAC(3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[methyl-[(3-methyl-1H-indol-2-yl)methyl]amino]methyl]piperidin-2-one
SMILESCc1c(CN(C)C[C@@]2(O)CCCN(CC(C)(C)C)C2=O)[nH]c2ccccc12
InChIInChI=1S/C22H33N3O2/c1-16-17-9-6-7-10-18(17)23-19(16)13-24(5)15-22(27)11-8-12-25(20(22)26)14-21(2,3)4/h6-7,9-10,23,27H,8,11-15H2,1-5H3/t22-/m0/s1
InChIKeyFGKOFKGEWGLJNY-QFIPXVFZSA-N
MW371.53 g/mol
LogP3.31
Rot. Bonds5

About (3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[methyl-[(3-methyl-1H-indol-2-yl)methyl]amino]methyl]piperidin-2-one

(3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[methyl-[(3-methyl-1H-indol-2-yl)methyl]amino]methyl]piperidin-2-one (PubChem CID 95194355) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is (3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[methyl-[(3-methyl-1H-indol-2-yl)methyl]amino]methyl]piperidin-2-one.

Molecular Properties

Compound Name(3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[methyl-[(3-methyl-1H-indol-2-yl)methyl]amino]methyl]piperidin-2-one
PubChem CID95194355
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Name(3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[methyl-[(3-methyl-1H-indol-2-yl)methyl]amino]methyl]piperidin-2-one
SMILESCc1c(CN(C)C[C@@]2(O)CCCN(CC(C)(C)C)C2=O)[nH]c2ccccc12
InChIInChI=1S/C22H33N3O2/c1-16-17-9-6-7-10-18(17)23-19(16)13-24(5)15-22(27)11-8-12-25(20(22)26)14-21(2,3)4/h6-7,9-10,23,27H,8,11-15H2,1-5H3/t22-/m0/s1
InChIKeyFGKOFKGEWGLJNY-QFIPXVFZSA-N
XLogP3.31
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[methyl-[(3-methyl-1H-indol-2-yl)methyl]amino]methyl]piperidin-2-one 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 (3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[methyl-[(3-methyl-1H-indol-2-yl)methyl]amino]methyl]piperidin-2-one?
The IUPAC name of (3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[methyl-[(3-methyl-1H-indol-2-yl)methyl]amino]methyl]piperidin-2-one (CID 95194355) is (3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[methyl-[(3-methyl-1H-indol-2-yl)methyl]amino]methyl]piperidin-2-one.
What is the SMILES notation for (3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[methyl-[(3-methyl-1H-indol-2-yl)methyl]amino]methyl]piperidin-2-one?
The canonical SMILES for (3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[methyl-[(3-methyl-1H-indol-2-yl)methyl]amino]methyl]piperidin-2-one is Cc1c(CN(C)C[C@@]2(O)CCCN(CC(C)(C)C)C2=O)[nH]c2ccccc12.
What is the InChIKey of (3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[methyl-[(3-methyl-1H-indol-2-yl)methyl]amino]methyl]piperidin-2-one?
The InChIKey is FGKOFKGEWGLJNY-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-16-17-9-6-7-10-18(17)23-19(16)13-24(5)15-22(27)11-8-12-25(20(22)26)14-21(2,3)4/h6-7,9-10,23,27H,8,11-15H2,1-5H3/t22-/m0/s1.
What are the key properties of (3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[methyl-[(3-methyl-1H-indol-2-yl)methyl]amino]methyl]piperidin-2-one?
(3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[methyl-[(3-methyl-1H-indol-2-yl)methyl]amino]methyl]piperidin-2-one has a molecular weight of 371.53 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[methyl-[(3-methyl-1H-indol-2-yl)methyl]amino]methyl]piperidin-2-one is sourced from PubChem (CID 95194355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).