(3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(R)-[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one

C33H50N2O3 — CID 58247048

IUPAC(3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(R)-[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one
SMILESCNC[C@@H](CC(=O)N1CCC[C@@H]([C@@H](OCCCOC)c2ccccc2C#CC2CC2)C1)CC1CCCCC1
InChIInChI=1S/C33H50N2O3/c1-34-24-28(22-27-10-4-3-5-11-27)23-32(36)35-19-8-13-30(25-35)33(38-21-9-20-37-2)31-14-7-6-12-29(31)18-17-26-15-16-26/h6-7,12,14,26-28,30,33-34H,3-5,8-11,13,15-16,19-25H2,1-2H3/t28-,30-,33-/m1/s1
InChIKeyCVZVTNVQMLMMMW-OUTLAKLDSA-N
MW522.77 g/mol
LogP5.98
Rot. Bonds13

About (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(R)-[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one

(3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(R)-[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one (PubChem CID 58247048) has the molecular formula C33H50N2O3 and a molecular weight of 522.77 g/mol. Its IUPAC name is (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(R)-[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one.

Molecular Properties

Compound Name(3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(R)-[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one
PubChem CID58247048
Molecular FormulaC33H50N2O3
Molecular Weight522.77 g/mol
Exact Mass522.38
IUPAC Name(3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(R)-[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one
SMILESCNC[C@@H](CC(=O)N1CCC[C@@H]([C@@H](OCCCOC)c2ccccc2C#CC2CC2)C1)CC1CCCCC1
InChIInChI=1S/C33H50N2O3/c1-34-24-28(22-27-10-4-3-5-11-27)23-32(36)35-19-8-13-30(25-35)33(38-21-9-20-37-2)31-14-7-6-12-29(31)18-17-26-15-16-26/h6-7,12,14,26-28,30,33-34H,3-5,8-11,13,15-16,19-25H2,1-2H3/t28-,30-,33-/m1/s1
InChIKeyCVZVTNVQMLMMMW-OUTLAKLDSA-N
XLogP5.98
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.77
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(R)-[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidine-1-carboxamide
CID 11642180
(3R)-N-[(2S)-1-cyclopentyl-3-(methylamino)propan-2-yl]-3-[(2,3-dichlorophenyl)-(3-methoxypropoxy)methyl]piperidine-1-carboxamide
CID 67189813
(3R)-N-[(2S)-1-cyclopentyl-3-(methylamino)propan-2-yl]-3-[(R)-(2,3-dichlorophenyl)-(3-methoxypropoxy)methyl]piperidine-1-carboxamide
CID 67189811
N-[(2S)-1-amino-3-cyclohexylpropan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide
CID 143215087
(3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(1S)-1-(2-fluoro-3-methylphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-4-(methylamino)butan-1-one
CID 58247109
(3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(1S)-1-(3-ethylphenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-4-(methylamino)butan-1-one
CID 58246652
(3R)-1-[(3R)-3-[(1S)-1-(2-chloro-3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-3-(cyclohexylmethyl)-4-(methylamino)butan-1-one
CID 58246865
3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxylic acid
CID 66862259
N-[(1S)-1-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-1-(3-fluorophenyl)-5-methoxypentyl]acetamide
CID 58246511
(3R)-N-[1-cyclohexyl-3-(propylamino)propan-2-yl]-3-[(R)-3-methoxypropoxy(phenyl)methyl]piperidine-1-carboxamide
CID 67194545
N-[(1S)-1-(3-chloro-2-fluorophenyl)-1-[(3R)-1-[(3R)-3-(cyclohexylmethyl)-4-(methylamino)butanoyl]piperidin-3-yl]-5-methoxypentyl]acetamide
CID 58246827
(3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(1-methylimidazol-2-yl)pentyl]piperidin-1-yl]-4-(methylamino)butan-1-one
CID 58246938

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(R)-[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one?
The IUPAC name of (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(R)-[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one (CID 58247048) is (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(R)-[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one.
What is the SMILES notation for (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(R)-[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one?
The canonical SMILES for (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(R)-[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one is CNC[C@@H](CC(=O)N1CCC[C@@H]([C@@H](OCCCOC)c2ccccc2C#CC2CC2)C1)CC1CCCCC1.
What is the InChIKey of (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(R)-[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one?
The InChIKey is CVZVTNVQMLMMMW-OUTLAKLDSA-N. The full InChI is InChI=1S/C33H50N2O3/c1-34-24-28(22-27-10-4-3-5-11-27)23-32(36)35-19-8-13-30(25-35)33(38-21-9-20-37-2)31-14-7-6-12-29(31)18-17-26-15-16-26/h6-7,12,14,26-28,30,33-34H,3-5,8-11,13,15-16,19-25H2,1-2H3/t28-,30-,33-/m1/s1.
What are the key properties of (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(R)-[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one?
(3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(R)-[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one has a molecular weight of 522.77 g/mol, XLogP of 5.98, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(cyclohexylmethyl)-1-[(3R)-3-[(R)-[2-(2-cyclopropylethynyl)phenyl]-(3-methoxypropoxy)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one is sourced from PubChem (CID 58247048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).