[(3S,4S)-4-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-[4-(dimethylamino)naphthalen-1-yl]methanone

C21H29N3O2 — CID 118762918

IUPAC[(3S,4S)-4-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-[4-(dimethylamino)naphthalen-1-yl]methanone
SMILESCN(C)C[C@@H]1CCN(C(=O)c2ccc(N(C)C)c3ccccc23)C[C@H]1O
InChIInChI=1S/C21H29N3O2/c1-22(2)13-15-11-12-24(14-20(15)25)21(26)18-9-10-19(23(3)4)17-8-6-5-7-16(17)18/h5-10,15,20,25H,11-14H2,1-4H3/t15-,20+/m0/s1
InChIKeyOUSWQNLAXJWANN-MGPUTAFESA-N
MW355.48 g/mol
LogP2.29
Rot. Bonds4

About [(3S,4S)-4-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-[4-(dimethylamino)naphthalen-1-yl]methanone

[(3S,4S)-4-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-[4-(dimethylamino)naphthalen-1-yl]methanone (PubChem CID 118762918) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is [(3S,4S)-4-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-[4-(dimethylamino)naphthalen-1-yl]methanone.

Molecular Properties

Compound Name[(3S,4S)-4-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-[4-(dimethylamino)naphthalen-1-yl]methanone
PubChem CID118762918
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name[(3S,4S)-4-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-[4-(dimethylamino)naphthalen-1-yl]methanone
SMILESCN(C)C[C@@H]1CCN(C(=O)c2ccc(N(C)C)c3ccccc23)C[C@H]1O
InChIInChI=1S/C21H29N3O2/c1-22(2)13-15-11-12-24(14-20(15)25)21(26)18-9-10-19(23(3)4)17-8-6-5-7-16(17)18/h5-10,15,20,25H,11-14H2,1-4H3/t15-,20+/m0/s1
InChIKeyOUSWQNLAXJWANN-MGPUTAFESA-N
XLogP2.29
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S,4S)-4-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-[4-(dimethylamino)naphthalen-1-yl]methanone with MolForge

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Related Compounds

[4-[(dimethylamino)methyl]-4-hydroxypiperidin-1-yl]-[4-(dimethylamino)naphthalen-1-yl]methanone
CID 135115065
4-[(dibenzylamino)methyl]-3-hydroxypiperidine-1-carboxylic acid
CID 69055536
4-(dimethylamino)naphthalene-1-carboxylate
CID 7005026
(3S,4S)-1-benzyl-4-[(dimethylamino)methyl]piperidin-3-ol
CID 129427984
[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-(4-methylnaphthalen-1-yl)methanone
CID 154745036
[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[2-(2-methylphenyl)phenyl]methanone
CID 56885604
N-[2-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-N-methylthiophene-2-carboxamide
CID 134701671
[5-amino-2-(dimethylamino)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916446
(3S,4S)-N-[3-(4-chlorophenyl)phenyl]-4-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carboxamide
CID 74238020
(2,4-difluoro-3-methoxyphenyl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 56894129
[3-(dimethylamino)pyrrolidin-1-yl]-(2-methylphenyl)methanone
CID 110472052
[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(2-ethylphenyl)methanone
CID 56887256

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-[4-(dimethylamino)naphthalen-1-yl]methanone?
The IUPAC name of [(3S,4S)-4-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-[4-(dimethylamino)naphthalen-1-yl]methanone (CID 118762918) is [(3S,4S)-4-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-[4-(dimethylamino)naphthalen-1-yl]methanone.
What is the SMILES notation for [(3S,4S)-4-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-[4-(dimethylamino)naphthalen-1-yl]methanone?
The canonical SMILES for [(3S,4S)-4-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-[4-(dimethylamino)naphthalen-1-yl]methanone is CN(C)C[C@@H]1CCN(C(=O)c2ccc(N(C)C)c3ccccc23)C[C@H]1O.
What is the InChIKey of [(3S,4S)-4-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-[4-(dimethylamino)naphthalen-1-yl]methanone?
The InChIKey is OUSWQNLAXJWANN-MGPUTAFESA-N. The full InChI is InChI=1S/C21H29N3O2/c1-22(2)13-15-11-12-24(14-20(15)25)21(26)18-9-10-19(23(3)4)17-8-6-5-7-16(17)18/h5-10,15,20,25H,11-14H2,1-4H3/t15-,20+/m0/s1.
What are the key properties of [(3S,4S)-4-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-[4-(dimethylamino)naphthalen-1-yl]methanone?
[(3S,4S)-4-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-[4-(dimethylamino)naphthalen-1-yl]methanone has a molecular weight of 355.48 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]-[4-(dimethylamino)naphthalen-1-yl]methanone is sourced from PubChem (CID 118762918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).