(3,5-dimethoxyphenyl)-[(3S,4S)-3-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methanone

C21H25NO5 — CID 50966679

IUPAC(3,5-dimethoxyphenyl)-[(3S,4S)-3-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methanone
SMILESCOc1cc(OC)cc(C(=O)N2CC[C@@H](c3cccc(OC)c3)[C@H](O)C2)c1
InChIInChI=1S/C21H25NO5/c1-25-16-6-4-5-14(9-16)19-7-8-22(13-20(19)23)21(24)15-10-17(26-2)12-18(11-15)27-3/h4-6,9-12,19-20,23H,7-8,13H2,1-3H3/t19-,20+/m0/s1
InChIKeyLJYUDASLXDAJBQ-VQTJNVASSA-N
MW371.43 g/mol
LogP2.70
Rot. Bonds5

About (3,5-dimethoxyphenyl)-[(3S,4S)-3-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methanone

(3,5-dimethoxyphenyl)-[(3S,4S)-3-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methanone (PubChem CID 50966679) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is (3,5-dimethoxyphenyl)-[(3S,4S)-3-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethoxyphenyl)-[(3S,4S)-3-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methanone
PubChem CID50966679
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name(3,5-dimethoxyphenyl)-[(3S,4S)-3-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methanone
SMILESCOc1cc(OC)cc(C(=O)N2CC[C@@H](c3cccc(OC)c3)[C@H](O)C2)c1
InChIInChI=1S/C21H25NO5/c1-25-16-6-4-5-14(9-16)19-7-8-22(13-20(19)23)21(24)15-10-17(26-2)12-18(11-15)27-3/h4-6,9-12,19-20,23H,7-8,13H2,1-3H3/t19-,20+/m0/s1
InChIKeyLJYUDASLXDAJBQ-VQTJNVASSA-N
XLogP2.70
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-methoxyphenyl)-[(3R)-3-phenylpiperidin-1-yl]methanone
CID 740543
(3-aminopyrrolidin-1-yl)-(3,5-dimethoxyphenyl)methanone;hydrochloride
CID 119482519
3-hydroxy-4-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate
CID 22127932
(3-hydroxyazetidin-1-yl)-(3-methoxyphenyl)methanone
CID 63107497
(3,5-dimethoxyphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413635
(3S,4S)-4-(3-methoxyphenyl)-1-(thian-4-yl)piperidin-3-ol
CID 50966979
N-cyclopropyl-1-(3-methoxybenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42826733
(3-bromopiperidin-1-yl)-(3-methoxyphenyl)methanone
CID 80660380
(3-methoxyphenyl)-[(2S)-2-methylmorpholin-4-yl]methanone
CID 51710348
[4-(4-methoxyphenoxy)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 110396820
[4-[3-[1-(3-methoxybenzoyl)piperidin-4-yl]propyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 23790808
(4-fluorophenyl)-[3-(3-methoxyphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 75259205

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxyphenyl)-[(3S,4S)-3-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methanone?
The IUPAC name of (3,5-dimethoxyphenyl)-[(3S,4S)-3-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methanone (CID 50966679) is (3,5-dimethoxyphenyl)-[(3S,4S)-3-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methanone.
What is the SMILES notation for (3,5-dimethoxyphenyl)-[(3S,4S)-3-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methanone?
The canonical SMILES for (3,5-dimethoxyphenyl)-[(3S,4S)-3-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methanone is COc1cc(OC)cc(C(=O)N2CC[C@@H](c3cccc(OC)c3)[C@H](O)C2)c1.
What is the InChIKey of (3,5-dimethoxyphenyl)-[(3S,4S)-3-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methanone?
The InChIKey is LJYUDASLXDAJBQ-VQTJNVASSA-N. The full InChI is InChI=1S/C21H25NO5/c1-25-16-6-4-5-14(9-16)19-7-8-22(13-20(19)23)21(24)15-10-17(26-2)12-18(11-15)27-3/h4-6,9-12,19-20,23H,7-8,13H2,1-3H3/t19-,20+/m0/s1.
What are the key properties of (3,5-dimethoxyphenyl)-[(3S,4S)-3-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methanone?
(3,5-dimethoxyphenyl)-[(3S,4S)-3-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methanone has a molecular weight of 371.43 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxyphenyl)-[(3S,4S)-3-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methanone is sourced from PubChem (CID 50966679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).