[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone

C21H29N3O3 — CID 72868339

IUPAC[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone
SMILESCOc1cc(C(=O)N2CC[C@H](N(C)C)[C@H](CCCO)C2)nc2ccccc12
InChIInChI=1S/C21H29N3O3/c1-23(2)19-10-11-24(14-15(19)7-6-12-25)21(26)18-13-20(27-3)16-8-4-5-9-17(16)22-18/h4-5,8-9,13,15,19,25H,6-7,10-12,14H2,1-3H3/t15-,19+/m1/s1
InChIKeyOKCNYZURLZHCQH-BEFAXECRSA-N
MW371.48 g/mol
LogP2.41
Rot. Bonds6

About [(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone

[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone (PubChem CID 72868339) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is [(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone.

Molecular Properties

Compound Name[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone
PubChem CID72868339
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone
SMILESCOc1cc(C(=O)N2CC[C@H](N(C)C)[C@H](CCCO)C2)nc2ccccc12
InChIInChI=1S/C21H29N3O3/c1-23(2)19-10-11-24(14-15(19)7-6-12-25)21(26)18-13-20(27-3)16-8-4-5-9-17(16)22-18/h4-5,8-9,13,15,19,25H,6-7,10-12,14H2,1-3H3/t15-,19+/m1/s1
InChIKeyOKCNYZURLZHCQH-BEFAXECRSA-N
XLogP2.41
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone with MolForge

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Related Compounds

N-[(4aR,6S,7aS)-2-(4-methoxyquinoline-2-carbonyl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methylmethanesulfonamide
CID 169414814
[(3S,4R)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-[5-(methoxymethyl)furan-2-yl]methanone
CID 133120193
[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 72888524
[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone
CID 86284628
3-[(3S,4R)-1-(3-chloro-4-methoxybenzoyl)-4-(dimethylamino)piperidin-3-yl]propanoic acid
CID 133111817
(3-chloro-4-pyrrolidin-1-ylphenyl)-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone
CID 72917623
[4-(3-fluorophenoxy)piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone
CID 67168779
[2-(4-methoxyquinoline-2-carbonyl)pyrazolidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 3274641
(4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S,4R)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone
CID 133123724
2-butoxy-1-[2-(4-methoxyquinoline-2-carbonyl)pyrazolidin-1-yl]ethanone
CID 3724508
1-(4-methoxyquinolin-2-yl)ethanone
CID 22954601
1-azabicyclo[2.2.2]octan-3-yl 4-methoxyquinoline-2-carboxylate
CID 10320372

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone?
The IUPAC name of [(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone (CID 72868339) is [(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone.
What is the SMILES notation for [(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone?
The canonical SMILES for [(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone is COc1cc(C(=O)N2CC[C@H](N(C)C)[C@H](CCCO)C2)nc2ccccc12.
What is the InChIKey of [(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone?
The InChIKey is OKCNYZURLZHCQH-BEFAXECRSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-23(2)19-10-11-24(14-15(19)7-6-12-25)21(26)18-13-20(27-3)16-8-4-5-9-17(16)22-18/h4-5,8-9,13,15,19,25H,6-7,10-12,14H2,1-3H3/t15-,19+/m1/s1.
What are the key properties of [(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone?
[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone has a molecular weight of 371.48 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone is sourced from PubChem (CID 72868339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).