(3,4-dimethoxyphenyl)-[(3S)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperidin-3-yl]methanone

C22H28N2O5 — CID 95445434

IUPAC(3,4-dimethoxyphenyl)-[(3S)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperidin-3-yl]methanone
SMILESCOc1ccc(C(=O)[C@H]2CCCN(Cc3nccc(OC)c3OC)C2)cc1OC
InChIInChI=1S/C22H28N2O5/c1-26-18-8-7-15(12-20(18)28-3)21(25)16-6-5-11-24(13-16)14-17-22(29-4)19(27-2)9-10-23-17/h7-10,12,16H,5-6,11,13-14H2,1-4H3/t16-/m0/s1
InChIKeyUFFLXCNQBKFYGG-INIZCTEOSA-N
MW400.48 g/mol
LogP3.21
Rot. Bonds8

About (3,4-dimethoxyphenyl)-[(3S)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperidin-3-yl]methanone

(3,4-dimethoxyphenyl)-[(3S)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperidin-3-yl]methanone (PubChem CID 95445434) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[(3S)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[(3S)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperidin-3-yl]methanone
PubChem CID95445434
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name(3,4-dimethoxyphenyl)-[(3S)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperidin-3-yl]methanone
SMILESCOc1ccc(C(=O)[C@H]2CCCN(Cc3nccc(OC)c3OC)C2)cc1OC
InChIInChI=1S/C22H28N2O5/c1-26-18-8-7-15(12-20(18)28-3)21(25)16-6-5-11-24(13-16)14-17-22(29-4)19(27-2)9-10-23-17/h7-10,12,16H,5-6,11,13-14H2,1-4H3/t16-/m0/s1
InChIKeyUFFLXCNQBKFYGG-INIZCTEOSA-N
XLogP3.21
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3,4-dimethoxyphenyl)-[(3R)-1-[(3-methylquinoxalin-2-yl)methyl]piperidin-3-yl]methanone
CID 25373372
(3,4-dimethoxyphenyl)-[(3S)-1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 25379647
(3,4-dimethoxyphenyl)-[1-(quinolin-8-ylmethyl)piperidin-3-yl]methanone
CID 45238376
(3,4-dimethoxyphenyl)-[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42564860
(3,4-dimethoxyphenyl)-[1-(quinolin-2-ylmethyl)piperidin-3-yl]methanone
CID 45203336
(3,4-dimethoxyphenyl)-[(3S)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]methanone
CID 25478429
(3-methoxyphenyl)-[(3R)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 26393620
1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperidine-4-carbothioamide
CID 103172874
(3-fluoro-4-methoxyphenyl)-[(3S)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-yl]methanone
CID 95550630
(3-chlorophenyl)-[(3S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42516135
(3-chlorophenyl)-[(3R)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42516133
(4-methoxy-3,5-dimethylphenyl)-[(3R)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42567289

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[(3S)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperidin-3-yl]methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-[(3S)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperidin-3-yl]methanone (CID 95445434) is (3,4-dimethoxyphenyl)-[(3S)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperidin-3-yl]methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[(3S)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperidin-3-yl]methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-[(3S)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperidin-3-yl]methanone is COc1ccc(C(=O)[C@H]2CCCN(Cc3nccc(OC)c3OC)C2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-[(3S)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperidin-3-yl]methanone?
The InChIKey is UFFLXCNQBKFYGG-INIZCTEOSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-26-18-8-7-15(12-20(18)28-3)21(25)16-6-5-11-24(13-16)14-17-22(29-4)19(27-2)9-10-23-17/h7-10,12,16H,5-6,11,13-14H2,1-4H3/t16-/m0/s1.
What are the key properties of (3,4-dimethoxyphenyl)-[(3S)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperidin-3-yl]methanone?
(3,4-dimethoxyphenyl)-[(3S)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperidin-3-yl]methanone has a molecular weight of 400.48 g/mol, XLogP of 3.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[(3S)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 95445434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).