[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-piperidin-1-ylcyclohexyl)methanone

C19H35N3O2 — CID 50979944

IUPAC[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-piperidin-1-ylcyclohexyl)methanone
SMILESCN(C)[C@@H]1C[C@@H](CO)N(C(=O)C2(N3CCCCC3)CCCCC2)C1
InChIInChI=1S/C19H35N3O2/c1-20(2)16-13-17(15-23)22(14-16)18(24)19(9-5-3-6-10-19)21-11-7-4-8-12-21/h16-17,23H,3-15H2,1-2H3/t16-,17+/m1/s1
InChIKeyQMMFZBKKCNHXHF-SJORKVTESA-N
MW337.51 g/mol
LogP1.70
Rot. Bonds4

About [(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-piperidin-1-ylcyclohexyl)methanone

[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-piperidin-1-ylcyclohexyl)methanone (PubChem CID 50979944) has the molecular formula C19H35N3O2 and a molecular weight of 337.51 g/mol. Its IUPAC name is [(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-piperidin-1-ylcyclohexyl)methanone.

Molecular Properties

Compound Name[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-piperidin-1-ylcyclohexyl)methanone
PubChem CID50979944
Molecular FormulaC19H35N3O2
Molecular Weight337.51 g/mol
Exact Mass337.27
IUPAC Name[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-piperidin-1-ylcyclohexyl)methanone
SMILESCN(C)[C@@H]1C[C@@H](CO)N(C(=O)C2(N3CCCCC3)CCCCC2)C1
InChIInChI=1S/C19H35N3O2/c1-20(2)16-13-17(15-23)22(14-16)18(24)19(9-5-3-6-10-19)21-11-7-4-8-12-21/h16-17,23H,3-15H2,1-2H3/t16-,17+/m1/s1
InChIKeyQMMFZBKKCNHXHF-SJORKVTESA-N
XLogP1.70
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-piperidin-1-ylcyclohexyl)methanone 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 [(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-piperidin-1-ylcyclohexyl)methanone?
The IUPAC name of [(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-piperidin-1-ylcyclohexyl)methanone (CID 50979944) is [(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-piperidin-1-ylcyclohexyl)methanone.
What is the SMILES notation for [(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-piperidin-1-ylcyclohexyl)methanone?
The canonical SMILES for [(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-piperidin-1-ylcyclohexyl)methanone is CN(C)[C@@H]1C[C@@H](CO)N(C(=O)C2(N3CCCCC3)CCCCC2)C1.
What is the InChIKey of [(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-piperidin-1-ylcyclohexyl)methanone?
The InChIKey is QMMFZBKKCNHXHF-SJORKVTESA-N. The full InChI is InChI=1S/C19H35N3O2/c1-20(2)16-13-17(15-23)22(14-16)18(24)19(9-5-3-6-10-19)21-11-7-4-8-12-21/h16-17,23H,3-15H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of [(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-piperidin-1-ylcyclohexyl)methanone?
[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-piperidin-1-ylcyclohexyl)methanone has a molecular weight of 337.51 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-piperidin-1-ylcyclohexyl)methanone is sourced from PubChem (CID 50979944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).